(3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide

C19H24N4O4S — CID 9402641

IUPAC(3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCC#N)CC3=O)cc2)CC1
InChIInChI=1S/C19H24N4O4S/c1-14-6-10-22(11-7-14)28(26,27)17-4-2-16(3-5-17)23-13-15(12-18(23)24)19(25)21-9-8-20/h2-5,14-15H,6-7,9-13H2,1H3,(H,21,25)/t15-/m0/s1
InChIKeyDIIHHRRGNHSBSK-HNNXBMFYSA-N
MW404.49 g/mol
LogP1.10
Rot. Bonds5

About (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9402641) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID9402641
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name(3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCC#N)CC3=O)cc2)CC1
InChIInChI=1S/C19H24N4O4S/c1-14-6-10-22(11-7-14)28(26,27)17-4-2-16(3-5-17)23-13-15(12-18(23)24)19(25)21-9-8-20/h2-5,14-15H,6-7,9-13H2,1H3,(H,21,25)/t15-/m0/s1
InChIKeyDIIHHRRGNHSBSK-HNNXBMFYSA-N
XLogP1.10
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 91681503
(3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 40932489
methyl 2-[[5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carbonyl]amino]acetate
CID 45492118
(3S)-N-(2-carbamoylphenyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 40965754
N-benzyl-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 45491975
1-(3-chloro-4-fluorophenyl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17225493
(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 51717969
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]piperidine-4-carboxamide
CID 17081884
N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082306
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
N-(2-methoxyethyl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189925
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide (CID 9402641) is (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide is CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCC#N)CC3=O)cc2)CC1.
What is the InChIKey of (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DIIHHRRGNHSBSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-14-6-10-22(11-7-14)28(26,27)17-4-2-16(3-5-17)23-13-15(12-18(23)24)19(25)21-9-8-20/h2-5,14-15H,6-7,9-13H2,1H3,(H,21,25)/t15-/m0/s1.
What are the key properties of (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9402641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).