N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide

C25H31N5O3S — CID 50784266

IUPACN-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)C1CCCN(S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C25H31N5O3S/c31-25(20-9-7-17-30(18-20)34(32,33)29-15-5-6-16-29)28-21-10-2-1-8-19(21)13-14-24-26-22-11-3-4-12-23(22)27-24/h1-4,8,10-12,20H,5-7,9,13-18H2,(H,26,27)(H,28,31)
InChIKeyPCCCUYMRGHKJBC-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.34
Rot. Bonds7

About N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide

N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide (PubChem CID 50784266) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide
PubChem CID50784266
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)C1CCCN(S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C25H31N5O3S/c31-25(20-9-7-17-30(18-20)34(32,33)29-15-5-6-16-29)28-21-10-2-1-8-19(21)13-14-24-26-22-11-3-4-12-23(22)27-24/h1-4,8,10-12,20H,5-7,9,13-18H2,(H,26,27)(H,28,31)
InChIKeyPCCCUYMRGHKJBC-UHFFFAOYSA-N
XLogP3.34
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 61497891
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CID 45153730
2-[[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]methyl]-1H-benzimidazole
CID 46980652
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 15993913
ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 25330284
1-ethylsulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 6472618
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 92641554
(3R)-1-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-methylpiperidine-1,3-dicarboxamide
CID 99584356
(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 92714924
N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-ethoxyacetamide
CID 46328498
1-acetyl-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 110741848
(3R)-1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 1081660

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide (CID 50784266) is N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide is O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)C1CCCN(S(=O)(=O)N2CCCC2)C1.
What is the InChIKey of N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is PCCCUYMRGHKJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c31-25(20-9-7-17-30(18-20)34(32,33)29-15-5-6-16-29)28-21-10-2-1-8-19(21)13-14-24-26-22-11-3-4-12-23(22)27-24/h1-4,8,10-12,20H,5-7,9,13-18H2,(H,26,27)(H,28,31).
What are the key properties of N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide?
N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 50784266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).