1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

C22H25BrN2O3S — CID 90610938

IUPAC1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
SMILESO=C1CC(C(=O)N(CCc2cccs2)C2CCOCC2)CN1c1cccc(Br)c1
InChIInChI=1S/C22H25BrN2O3S/c23-17-3-1-4-19(14-17)25-15-16(13-21(25)26)22(27)24(18-7-10-28-11-8-18)9-6-20-5-2-12-29-20/h1-5,12,14,16,18H,6-11,13,15H2
InChIKeyCDCYUFXWVUPWPH-UHFFFAOYSA-N
MW477.42 g/mol
LogP4.11
Rot. Bonds6

About 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 90610938) has the molecular formula C22H25BrN2O3S and a molecular weight of 477.42 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
PubChem CID90610938
Molecular FormulaC22H25BrN2O3S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC Name1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
SMILESO=C1CC(C(=O)N(CCc2cccs2)C2CCOCC2)CN1c1cccc(Br)c1
InChIInChI=1S/C22H25BrN2O3S/c23-17-3-1-4-19(14-17)25-15-16(13-21(25)26)22(27)24(18-7-10-28-11-8-18)9-6-20-5-2-12-29-20/h1-5,12,14,16,18H,6-11,13,15H2
InChIKeyCDCYUFXWVUPWPH-UHFFFAOYSA-N
XLogP4.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-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

2-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]-cyclopropylamino]acetic acid
CID 119194539
1-(3-bromophenyl)-N-cyclopropyl-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42953091
(1R)-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide
CID 99873308
N-cyclopropyl-1-(4-methoxyphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46450259
N-cyclopropyl-5-oxo-N-(thiophen-2-ylmethyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42953424
N-(furan-2-ylmethyl)-1-(3-methoxyphenyl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 71781358
1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-N-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90607382
N-(oxan-4-yl)-2-thiophen-2-yl-N-(2-thiophen-2-ylethyl)acetamide
CID 90611026
1-(3-methoxyphenyl)-5-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55556697
2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 125150470
1-(3-bromophenyl)-N-methyl-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55675481
1-(3-bromophenyl)-5-oxo-N-propyl-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55664552

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide (CID 90610938) is 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide is O=C1CC(C(=O)N(CCc2cccs2)C2CCOCC2)CN1c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
The InChIKey is CDCYUFXWVUPWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3S/c23-17-3-1-4-19(14-17)25-15-16(13-21(25)26)22(27)24(18-7-10-28-11-8-18)9-6-20-5-2-12-29-20/h1-5,12,14,16,18H,6-11,13,15H2.
What are the key properties of 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 477.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 90610938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).