3549114
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14.4113
10.867
5.4255
6.986
7.8538
10.0009
14.4113
8.3538
9.3426
8.2191
10.0757
9.1747
6.8566
10.867
11.733
6.4227
12.599
11.733
13.465
12.599
13.465
4.9916
3.9944
14.9949
3.4311
3.5605
2.4339
2.5633
2
7.7613
8.4001
9.1161
9.8549
8.1728
7.606
10.3857
10.6681
9.6292
8.8647
6.9183
6.2598
12.599
11.1961
12.599
4.9299
5.5884
15.6149
3.7001
3.9098
2.0846
2.2943
1.3817
1.3868
2.5821
-0.6307
-1.3822
0.4198
1.0821
-0.2227
-0.4463
-0.5953
1.3506
0.0849
1.6454
0.345
1.5821
1.0821
-0.5559
1.5821
0.0821
1.0821
-0.4179
0.0821
-1.5316
-1.6064
0.5821
-0.7801
-2.5073
-0.8549
-2.5821
-1.7558
-0.629
-1.0645
-1.1724
-0.9446
1.9689
1.443
-0.4521
0.2676
2.0671
2.1823
0.9619
0.513
2.2021
-0.2279
-1.0379
-2.1486
-1.6996
0.5821
-0.2215
-3.0196
-0.3426
-3.1407
-1.8022
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
570
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
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
00000371E07B300040000000000000000000000000016000000030600000058000005801F400001E04000000000C08E1DE06B4C9B3081408AC0325F35C0083F0A0750A3848D83DB86CD80A66B2E0F5B997310864C601D8E98798C9209E08000080000001001000010000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
benzyl 2-[4-(1,3-benzothiazole-6-carbonyl)-1,4-diazepan-1-yl]acetate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[1,3-benzothiazol-6-yl(oxo)methyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
benzyl 2-[4-(1,3-benzothiazole-6-carbonyl)-1,4-diazepan-1-yl]acetate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(phenylmethyl) 2-[4-(1,3-benzothiazol-6-ylcarbonyl)-1,4-diazepan-1-yl]ethanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(1,3-benzothiazole-6-carbonyl)-1,4-diazepan-1-yl]acetic acid benzyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H23N3O3S/c26-21(28-15-17-5-2-1-3-6-17)14-24-9-4-10-25(12-11-24)22(27)18-7-8-19-20(13-18)29-16-23-19/h1-3,5-8,13,16H,4,9-12,14-15H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RWVYGMUKLAOVQQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
409.146013
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H23N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
409.50132
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CN(CCN(C1)C(=O)C2=CC3=C(C=C2)N=CS3)CC(=O)OCC4=CC=CC=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CN(CCN(C1)C(=O)C2=CC3=C(C=C2)N=CS3)CC(=O)OCC4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
91
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
409.146013
29
0
0
0
0
0
0
0
1
1