2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide

C22H26N4O3S2 — CID 42975704

IUPAC2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCC(Sc1nc2ccccc2n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H26N4O3S2/c1-16(30-22-24-19-8-4-5-9-20(19)25(22)2)21(27)23-17-10-12-18(13-11-17)31(28,29)26-14-6-3-7-15-26/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H,23,27)
InChIKeyOZCTXGSACBCWCM-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.87
Rot. Bonds6

About 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide

2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 42975704) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID42975704
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCC(Sc1nc2ccccc2n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H26N4O3S2/c1-16(30-22-24-19-8-4-5-9-20(19)25(22)2)21(27)23-17-10-12-18(13-11-17)31(28,29)26-14-6-3-7-15-26/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H,23,27)
InChIKeyOZCTXGSACBCWCM-UHFFFAOYSA-N
XLogP3.87
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 25363501
(2S)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40795328
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40529308
(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 25357550
(2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41188293
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 25437973
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7795520
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2565053
(2S)-2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7825678
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 7024220
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40862433
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41183132

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide (CID 42975704) is 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide is CC(Sc1nc2ccccc2n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is OZCTXGSACBCWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-16(30-22-24-19-8-4-5-9-20(19)25(22)2)21(27)23-17-10-12-18(13-11-17)31(28,29)26-14-6-3-7-15-26/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H,23,27).
What are the key properties of 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 458.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 42975704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).