2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

C23H28N4O3S2 — CID 40809516

IUPAC2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS[C@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H28N4O3S2/c1-16-10-11-18(14-21(16)32(29,30)27-12-6-3-7-13-27)24-22(28)15-31-17(2)23-25-19-8-4-5-9-20(19)26-23/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3,(H,24,28)(H,25,26)/t17-/m1/s1
InChIKeyBKPJIIPMXJTCEA-QGZVFWFLSA-N
MW472.64 g/mol
LogP4.48
Rot. Bonds7

About 2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 40809516) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID40809516
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS[C@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H28N4O3S2/c1-16-10-11-18(14-21(16)32(29,30)27-12-6-3-7-13-27)24-22(28)15-31-17(2)23-25-19-8-4-5-9-20(19)26-23/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3,(H,24,28)(H,25,26)/t17-/m1/s1
InChIKeyBKPJIIPMXJTCEA-QGZVFWFLSA-N
XLogP4.48
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 8780620
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)phenyl]acetamide
CID 112832969
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4005742
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 8780199
3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide
CID 17479561
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530317
N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
CID 78861186
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 9260769
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide (CID 40809516) is 2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CS[C@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is BKPJIIPMXJTCEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-16-10-11-18(14-21(16)32(29,30)27-12-6-3-7-13-27)24-22(28)15-31-17(2)23-25-19-8-4-5-9-20(19)26-23/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3,(H,24,28)(H,25,26)/t17-/m1/s1.
What are the key properties of 2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 472.64 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 40809516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).