3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide

C27H27ClN2O2S — CID 42743856

IUPAC3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccccc1
InChIInChI=1S/C27H27ClN2O2S/c1-19(15-16-20-9-4-2-5-10-20)29-25(31)24-18-33-27(22-13-8-14-23(28)17-22)30(24)26(32)21-11-6-3-7-12-21/h2-14,17,19,24,27H,15-16,18H2,1H3,(H,29,31)
InChIKeyQKVKVJDXIJTXGH-UHFFFAOYSA-N
MW479.05 g/mol
LogP5.73
Rot. Bonds7

About 3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide

3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42743856) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is 3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
PubChem CID42743856
Molecular FormulaC27H27ClN2O2S
Molecular Weight479.05 g/mol
Exact Mass478.15
IUPAC Name3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccccc1
InChIInChI=1S/C27H27ClN2O2S/c1-19(15-16-20-9-4-2-5-10-20)29-25(31)24-18-33-27(22-13-8-14-23(28)17-22)30(24)26(32)21-11-6-3-7-12-21/h2-14,17,19,24,27H,15-16,18H2,1H3,(H,29,31)
InChIKeyQKVKVJDXIJTXGH-UHFFFAOYSA-N
XLogP5.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-3-butanoyl-2-(3-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 6961863
(2R,4R)-3-benzoyl-2-(3-fluorophenyl)-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 7362198
(2R,4S)-3-benzoyl-2-(3-fluorophenyl)-N-[(2S)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 1062714
3-benzoyl-2-(3-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42748298
methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728012
butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42658113
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043
methyl (2R,4R)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061758
methyl (2R,4S)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061757
3-(2-methylbenzoyl)-N-(4-phenylbutan-2-yl)-2-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 4536487
(2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 6549185
(3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093032

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide (CID 42743856) is 3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide is CC(CCc1ccccc1)NC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is QKVKVJDXIJTXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-19(15-16-20-9-4-2-5-10-20)29-25(31)24-18-33-27(22-13-8-14-23(28)17-22)30(24)26(32)21-11-6-3-7-12-21/h2-14,17,19,24,27H,15-16,18H2,1H3,(H,29,31).
What are the key properties of 3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide?
3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 479.05 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42743856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).