4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide

C31H31N3O2S — CID 70329706

IUPAC4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESO=C(CCC(=O)N1CCCC1c1ccccc1)NCc1nc(Cc2ccccc2-c2ccccc2)cs1
InChIInChI=1S/C31H31N3O2S/c35-29(17-18-31(36)34-19-9-16-28(34)24-12-5-2-6-13-24)32-21-30-33-26(22-37-30)20-25-14-7-8-15-27(25)23-10-3-1-4-11-23/h1-8,10-15,22,28H,9,16-21H2,(H,32,35)
InChIKeySYRVQSUWFXCVEH-UHFFFAOYSA-N
MW509.68 g/mol
LogP6.16
Rot. Bonds9

About 4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide

4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 70329706) has the molecular formula C31H31N3O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is 4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide
PubChem CID70329706
Molecular FormulaC31H31N3O2S
Molecular Weight509.68 g/mol
Exact Mass509.21
IUPAC Name4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESO=C(CCC(=O)N1CCCC1c1ccccc1)NCc1nc(Cc2ccccc2-c2ccccc2)cs1
InChIInChI=1S/C31H31N3O2S/c35-29(17-18-31(36)34-19-9-16-28(34)24-12-5-2-6-13-24)32-21-30-33-26(22-37-30)20-25-14-7-8-15-27(25)23-10-3-1-4-11-23/h1-8,10-15,22,28H,9,16-21H2,(H,32,35)
InChIKeySYRVQSUWFXCVEH-UHFFFAOYSA-N
XLogP6.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-hydroxy-4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70330556
N-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329064
N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329873
(3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70330115
N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 70330287
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495719
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46975041
1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 51600193
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 166248105
5-hydroxy-1-(2-phenylpyrrolidin-1-yl)pentan-1-one
CID 79199360
6-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 43579532
N'-cyclopentyl-N-[(2-phenylphenyl)methyl]butanediamide
CID 46986234

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide?
The IUPAC name of 4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 70329706) is 4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide.
What is the SMILES notation for 4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide?
The canonical SMILES for 4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide is O=C(CCC(=O)N1CCCC1c1ccccc1)NCc1nc(Cc2ccccc2-c2ccccc2)cs1.
What is the InChIKey of 4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide?
The InChIKey is SYRVQSUWFXCVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2S/c35-29(17-18-31(36)34-19-9-16-28(34)24-12-5-2-6-13-24)32-21-30-33-26(22-37-30)20-25-14-7-8-15-27(25)23-10-3-1-4-11-23/h1-8,10-15,22,28H,9,16-21H2,(H,32,35).
What are the key properties of 4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide?
4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide has a molecular weight of 509.68 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 70329706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).