(4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one

C25H31N3O4S — CID 39951642

IUPAC(4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H31N3O4S/c1-3-4-11-28-22(29)17-20(23(28)18-7-9-19(32-2)10-8-18)24(30)26-12-14-27(15-13-26)25(31)21-6-5-16-33-21/h5-10,16,20,23H,3-4,11-15,17H2,1-2H3/t20-,23+/m0/s1
InChIKeyPNPNCNITDLHDOI-NZQKXSOJSA-N
MW469.61 g/mol
LogP3.43
Rot. Bonds7

About (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one

(4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 39951642) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID39951642
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H31N3O4S/c1-3-4-11-28-22(29)17-20(23(28)18-7-9-19(32-2)10-8-18)24(30)26-12-14-27(15-13-26)25(31)21-6-5-16-33-21/h5-10,16,20,23H,3-4,11-15,17H2,1-2H3/t20-,23+/m0/s1
InChIKeyPNPNCNITDLHDOI-NZQKXSOJSA-N
XLogP3.43
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one 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

(5S,6R)-1-butyl-6-(4-methoxyphenyl)-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]piperidin-2-one
CID 39951634
1-butyl-4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 55902291
(4R,5R)-1-butyl-5-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 30890050
1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 119414839
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 119409881
1-butyl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 55644287
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
(4S,5R)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520320
(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520323
1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359
1-butyl-2-(4-methoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 43045200

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 39951642) is (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one is CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is PNPNCNITDLHDOI-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-4-11-28-22(29)17-20(23(28)18-7-9-19(32-2)10-8-18)24(30)26-12-14-27(15-13-26)25(31)21-6-5-16-33-21/h5-10,16,20,23H,3-4,11-15,17H2,1-2H3/t20-,23+/m0/s1.
What are the key properties of (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
(4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 469.61 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-butyl-5-(4-methoxyphenyl)-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 39951642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).