N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide

C40H43N7O6S3 — CID 160855051

IUPACN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2nc[nH]c2c1.O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C20H22N4O3S.C20H21N3O3S2/c25-20(16-6-9-18-19(12-16)23-14-22-18)21-13-15-4-7-17(8-5-15)28(26,27)24-10-2-1-3-11-24;24-20(16-6-9-18-19(12-16)27-14-22-18)21-13-15-4-7-17(8-5-15)28(25,26)23-10-2-1-3-11-23/h4-9,12,14H,1-3,10-11,13H2,(H,21,25)(H,22,23);4-9,12,14H,1-3,10-11,13H2,(H,21,24)
InChIKeySJTGMLTUPWVCKU-UHFFFAOYSA-N
MW814.03 g/mol
LogP6.07
Rot. Bonds10

About N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide

N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 160855051) has the molecular formula C40H43N7O6S3 and a molecular weight of 814.03 g/mol. Its IUPAC name is N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID160855051
Molecular FormulaC40H43N7O6S3
Molecular Weight814.03 g/mol
Exact Mass813.24
IUPAC NameN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2nc[nH]c2c1.O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C20H22N4O3S.C20H21N3O3S2/c25-20(16-6-9-18-19(12-16)23-14-22-18)21-13-15-4-7-17(8-5-15)28(26,27)24-10-2-1-3-11-24;24-20(16-6-9-18-19(12-16)27-14-22-18)21-13-15-4-7-17(8-5-15)28(25,26)23-10-2-1-3-11-23/h4-9,12,14H,1-3,10-11,13H2,(H,21,25)(H,22,23);4-9,12,14H,1-3,10-11,13H2,(H,21,24)
InChIKeySJTGMLTUPWVCKU-UHFFFAOYSA-N
XLogP6.07
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.03
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-hydroxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110473116
3-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248733
3-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 119735910
N-benzyl-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385970
3-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736275
3-chloro-4-hydroxy-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 18116541
6-(azepan-1-ylsulfonyl)-1H-benzimidazole
CID 110759998
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
6-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 46592420
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53285754
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746

Frequently Asked Questions

What is the IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide (CID 160855051) is N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2nc[nH]c2c1.O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ncsc2c1.
What is the InChIKey of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is SJTGMLTUPWVCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S.C20H21N3O3S2/c25-20(16-6-9-18-19(12-16)23-14-22-18)21-13-15-4-7-17(8-5-15)28(26,27)24-10-2-1-3-11-24;24-20(16-6-9-18-19(12-16)27-14-22-18)21-13-15-4-7-17(8-5-15)28(25,26)23-10-2-1-3-11-23/h4-9,12,14H,1-3,10-11,13H2,(H,21,25)(H,22,23);4-9,12,14H,1-3,10-11,13H2,(H,21,24).
What are the key properties of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 814.03 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 160855051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).