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12.7986
0
0.366
1.366
13.7986
2.5981
1.732
8.2688
9.5257
9.215
9.215
9.7986
12.2986
8.2688
8.8578
12.7986
12.7986
10.7986
9.1685
7.4028
12.2986
12.2986
8.5006
6.5367
11.2986
7.4028
12.2986
11.2986
6.5367
12.7986
12.2986
12.7986
8.8113
5.6707
14.2986
0.866
1.732
11.8237
11.8237
8.3109
8.4753
13.2736
13.2736
10.1323
13.2736
13.2736
9.7154
9.551
11.8237
11.8237
7.4028
11.8237
11.8237
7.9537
8.1181
10.9886
7.4028
10.9886
5.9998
12.6086
12.2617
13.1086
13.3355
9.4006
9.0039
8.222
5.9807
5.1338
5.3607
14.8355
14.6086
13.7617
3.135
5.7331
5.7827
7.1487
5.4167
7.4651
6.2827
7.7827
7.9651
9.2204
6.6604
8.2699
7.4651
3.135
6.9651
9.9647
4.001
2.269
7.4651
10.9152
8.4651
4.8671
1.403
11.6595
7.9651
6.5991
6.4651
6.5991
8.3312
6.9651
7.4651
8.3312
0.5369
12.61
8.4651
8.3312
6.2827
6.7827
3.5335
2.7365
10.2567
9.4768
3.6025
4.3996
9.3482
1.8705
2.6675
10.6232
11.4031
5.2656
4.4685
9.0851
1.8015
1.0044
11.9515
11.1716
6.0622
5.8451
8.8681
6.6551
8.8681
0.2269
0
0.8469
12.4174
13.1994
12.8026
9.0021
8.7751
7.9282
8.0212
8.8681
8.6412
6.5927
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0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
563
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B31804000000000000000000000000001600000003C400000000000005801F000001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B99B9430286CD013E8E82790D0830E20000080000020004000010000004000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-butyl-2-(3-hexylsulfanyl-4-methoxy-phenyl)-6-methyl-imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-butyl-2-[3-(hexylthio)-4-methoxyphenyl]-6-methyl-3-imidazo[1,2-a]pyridinamine;2,2,2-trifluoroacetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-butyl-2-(3-hexylsulfanyl-4-methoxy-phenyl)-6-methyl-imidazo[1,2-a]pyridin-3-amine;2,2,2-tris(fluoranyl)ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
butyl-[2-[3-(hexylthio)-4-methoxy-phenyl]-6-methyl-imidazo[1,2-a]pyridin-3-yl]amine;2,2,2-trifluoroacetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H35N3OS.C2HF3O2/c1-5-7-9-10-16-30-22-17-20(12-13-21(22)29-4)24-25(26-15-8-6-2)28-18-19(3)11-14-23(28)27-24;3-2(4,5)1(6)7/h11-14,17-18,26H,5-10,15-16H2,1-4H3;(H,6,7)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZLYDOCPOSSZJNU-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
539.242948
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H36F3N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
539.65325
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCSC1=C(C=CC(=C1)C2=C(N3C=C(C=CC3=N2)C)NCCCC)OC.C(=O)(C(F)(F)F)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCSC1=C(C=CC(=C1)C2=C(N3C=C(C=CC3=N2)C)NCCCC)OC.C(=O)(C(F)(F)F)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
101
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
539.242948
37
0
0
0
0
0
0
0
2
1