53488284
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34
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255
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4.5981
5.5686
4.0981
5.0981
5.4641
8.1424
8.1424
11.0249
3.732
4.5981
6.3776
3.732
2.866
2.866
2
2
4.5981
5.4641
6.3301
5.4641
7.1962
6.3301
7.1962
5.4641
8.726
7.0468
6.5468
8.0413
8.6291
8.448
9.6236
9.4426
10.0303
11.6127
4.269
3.2646
2.4675
2.4675
3.2646
1.788
1.3894
1.3894
1.788
4.0611
6.3301
4.9272
6.3301
9.1868
9.1868
6.799
8.3769
8.0836
9.988
9.6947
12.1142
11.9771
11.1111
-1.3512
3.1433
-2.2172
-0.4852
0.1488
-1.5465
-3.1559
2.0671
-0.8512
1.6488
1.742
0.1488
0.6488
-1.3512
0.1488
-0.8512
0.6488
-1.8512
-1.3512
-2.8512
-1.8512
-3.3512
-2.8512
2.1488
-2.3512
2.4852
3.3512
2.3807
3.1897
1.4671
3.0852
1.3626
2.1716
2.8761
-0.1612
1.1237
1.1237
-1.8262
-1.8262
0.7314
0.0411
-0.7436
-1.4338
1.9588
-0.7312
-3.1612
-3.9712
-2.7659
-1.9365
3.9176
3.7561
0.9655
3.5867
0.7962
2.5117
3.3777
3.2405
8
8
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
11
11
12
18
18
19
20
21
22
26
28
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30
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32
24
27
24
26
17
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33
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
816
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B38006000000000000000000000000001624000003C608000000000004801D000001E04104000000C2CC5DE07B39F92C8140AAC0325727470C2F8B9612A3909883DBEAC989D66B2A4B93BB4302A6CD1138EA82798D8830E20800004000040004100000800008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)thiazol-2-yl]piperidine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-piperidinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecolinamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H23N3O6S2/c1-30-16-7-5-15(6-8-16)18-13-33-23(24-18)25-22(27)19-4-2-3-11-26(19)34(28,29)17-9-10-20-21(12-17)32-14-31-20/h5-10,12-13,19H,2-4,11,14H2,1H3,(H,24,25,27)/t19-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DBBOQJMMLCGLIJ-LJQANCHMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
501.102827
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H23N3O6S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
501.57522
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC5=C(C=C4)OCO5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC5=C(C=C4)OCO5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
144
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
501.102827
34
1
1
0
0
0
0
0
1
5