(3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H32N2O3S — CID 92579786

IUPAC(3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)[C@@H]2CCCCO2)C1
InChIInChI=1S/C25H32N2O3S/c1-18(2)26-24(29)25(12-13-27(17-25)23(28)21-6-3-4-14-30-21)16-19-8-10-20(11-9-19)22-7-5-15-31-22/h5,7-11,15,18,21H,3-4,6,12-14,16-17H2,1-2H3,(H,26,29)/t21-,25+/m0/s1
InChIKeyBJPKUUBDUPXMHR-SQJMNOBHSA-N
MW440.61 g/mol
LogP4.27
Rot. Bonds6

About (3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92579786) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is (3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92579786
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name(3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)[C@@H]2CCCCO2)C1
InChIInChI=1S/C25H32N2O3S/c1-18(2)26-24(29)25(12-13-27(17-25)23(28)21-6-3-4-14-30-21)16-19-8-10-20(11-9-19)22-7-5-15-31-22/h5,7-11,15,18,21H,3-4,6,12-14,16-17H2,1-2H3,(H,26,29)/t21-,25+/m0/s1
InChIKeyBJPKUUBDUPXMHR-SQJMNOBHSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(2R)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579788
(3R)-1-[(2R)-oxolane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579805
1-(oxolane-2-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231260
(3R)-1-[(2R)-oxolane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92571538
N-ethyl-1-[(2S)-oxolane-2-carbonyl]-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 124946896
(3R)-1-[(2R)-oxane-2-carbonyl]-3-[(2-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579797
(3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 136891282
(3R)-1-[(2R)-oxolane-2-carbonyl]-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92569685
1-(cyclobutanecarbonyl)-N-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231239
(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609645
(3R)-N-methyl-1-[(2S)-oxolane-2-carbonyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609702
(3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592218

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92579786) is (3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)[C@@H]2CCCCO2)C1.
What is the InChIKey of (3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is BJPKUUBDUPXMHR-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-18(2)26-24(29)25(12-13-27(17-25)23(28)21-6-3-4-14-30-21)16-19-8-10-20(11-9-19)22-7-5-15-31-22/h5,7-11,15,18,21H,3-4,6,12-14,16-17H2,1-2H3,(H,26,29)/t21-,25+/m0/s1.
What are the key properties of (3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 440.61 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-oxane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92579786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).