3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide

C23H28N4O3S2 — CID 42369093

IUPAC3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1
InChIInChI=1S/C23H28N4O3S2/c1-26-21-11-10-19(32(29,30)27-14-4-3-5-15-27)16-20(21)25-22(26)12-13-23(28)24-17-6-8-18(31-2)9-7-17/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,28)
InChIKeyXTUXUYTVDVPHEY-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.04
Rot. Bonds7

About 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide

3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide (PubChem CID 42369093) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide
PubChem CID42369093
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide
SMILESCSc1ccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1
InChIInChI=1S/C23H28N4O3S2/c1-26-21-11-10-19(32(29,30)27-14-4-3-5-15-27)16-20(21)25-22(26)12-13-23(28)24-17-6-8-18(31-2)9-7-17/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,28)
InChIKeyXTUXUYTVDVPHEY-UHFFFAOYSA-N
XLogP4.04
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-(3-methylsulfanylphenyl)propanamide
CID 26086824
N-(2-fluoro-5-methylphenyl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 30279700
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29369220
3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-phenylpropanamide
CID 26913601
N-(5-chloro-2-methylphenyl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26894174
1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
CID 27658996
N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 4881682
N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 70708631
2-fluoro-N'-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]benzohydrazide
CID 34263110
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 43005992
N-[2-(3-fluorophenyl)ethyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 41277799
N-methyl-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-propan-2-ylpropanamide
CID 78843860

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide (CID 42369093) is 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide is CSc1ccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1.
What is the InChIKey of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide?
The InChIKey is XTUXUYTVDVPHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-26-21-11-10-19(32(29,30)27-14-4-3-5-15-27)16-20(21)25-22(26)12-13-23(28)24-17-6-8-18(31-2)9-7-17/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,28).
What are the key properties of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide?
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide has a molecular weight of 472.64 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 42369093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).