(3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C23H29N3O4S2 — CID 95086824

IUPAC(3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCCC4)s3)CC2=O)cc1
InChIInChI=1S/C23H29N3O4S2/c1-17-6-8-19(9-7-17)26-16-18(14-21(26)27)23(28)24-15-20-10-11-22(31-20)32(29,30)25-12-4-2-3-5-13-25/h6-11,18H,2-5,12-16H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyWIBNKDQOJSNVJD-GOSISDBHSA-N
MW475.64 g/mol
LogP3.29
Rot. Bonds6

About (3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 95086824) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is (3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID95086824
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name(3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCCC4)s3)CC2=O)cc1
InChIInChI=1S/C23H29N3O4S2/c1-17-6-8-19(9-7-17)26-16-18(14-21(26)27)23(28)24-15-20-10-11-22(31-20)32(29,30)25-12-4-2-3-5-13-25/h6-11,18H,2-5,12-16H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyWIBNKDQOJSNVJD-GOSISDBHSA-N
XLogP3.29
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95086825
1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46384839
1-(3,4-dimethylphenyl)-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 53112344
(3S)-1-(3-chlorophenyl)-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 95086819
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
(3S)-1-(4-methylphenyl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 8941012
(3R)-1-(4-methylphenyl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 8941004
N-benzyl-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 45491975
1-(4-methylphenyl)-5-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 43013798
1-(4-methylphenyl)-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 122352811
(3R)-1-(3-chlorophenyl)-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 95086836
methyl 2-[[5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carbonyl]amino]acetate
CID 45492118

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 95086824) is (3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCCC4)s3)CC2=O)cc1.
What is the InChIKey of (3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WIBNKDQOJSNVJD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-17-6-8-19(9-7-17)26-16-18(14-21(26)27)23(28)24-15-20-10-11-22(31-20)32(29,30)25-12-4-2-3-5-13-25/h6-11,18H,2-5,12-16H2,1H3,(H,24,28)/t18-/m1/s1.
What are the key properties of (3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95086824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).