2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide

C24H38N6O3S — CID 16599323

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)n(C2CCCC2)c1C
InChIInChI=1S/C24H38N6O3S/c1-19-20(2)30(21-9-5-6-10-21)24(22(19)17-25)26-23(31)18-27-13-15-29(16-14-27)34(32,33)28-11-7-3-4-8-12-28/h21H,3-16,18H2,1-2H3,(H,26,31)
InChIKeyBOFDPMMJWWCXEN-UHFFFAOYSA-N
MW490.67 g/mol
LogP2.77
Rot. Bonds6

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide (PubChem CID 16599323) has the molecular formula C24H38N6O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
PubChem CID16599323
Molecular FormulaC24H38N6O3S
Molecular Weight490.67 g/mol
Exact Mass490.27
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)n(C2CCCC2)c1C
InChIInChI=1S/C24H38N6O3S/c1-19-20(2)30(21-9-5-6-10-21)24(22(19)17-25)26-23(31)18-27-13-15-29(16-14-27)34(32,33)28-11-7-3-4-8-12-28/h21H,3-16,18H2,1-2H3,(H,26,31)
InChIKeyBOFDPMMJWWCXEN-UHFFFAOYSA-N
XLogP2.77
TPSA101.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide (CID 16599323) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide is Cc1c(C#N)c(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)n(C2CCCC2)c1C.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide?
The InChIKey is BOFDPMMJWWCXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O3S/c1-19-20(2)30(21-9-5-6-10-21)24(22(19)17-25)26-23(31)18-27-13-15-29(16-14-27)34(32,33)28-11-7-3-4-8-12-28/h21H,3-16,18H2,1-2H3,(H,26,31).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide has a molecular weight of 490.67 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide is sourced from PubChem (CID 16599323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).