N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide

C31H27FN2O2S — CID 4679781

IUPACN-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1ccc(C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CSC2c2ccc(F)cc2)cc1
InChIInChI=1S/C31H27FN2O2S/c1-21-12-14-24(15-13-21)30(36)34-27(20-37-31(34)25-16-18-26(32)19-17-25)29(35)33-28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19,27-28,31H,20H2,1H3,(H,33,35)
InChIKeyXZKFKVROQXKUQO-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.30
Rot. Bonds6

About N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide

N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 4679781) has the molecular formula C31H27FN2O2S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID4679781
Molecular FormulaC31H27FN2O2S
Molecular Weight510.63 g/mol
Exact Mass510.18
IUPAC NameN-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1ccc(C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CSC2c2ccc(F)cc2)cc1
InChIInChI=1S/C31H27FN2O2S/c1-21-12-14-24(15-13-21)30(36)34-27(20-37-31(34)25-16-18-26(32)19-17-25)29(35)33-28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19,27-28,31H,20H2,1H3,(H,33,35)
InChIKeyXZKFKVROQXKUQO-UHFFFAOYSA-N
XLogP6.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-3-(4-chlorobenzoyl)-2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 1195498
3-(4-chlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
CID 3939901
(2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 7288637
2-(4-fluorophenyl)-3-(4-methylbenzoyl)-N-(2-piperidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 3997234
3-(4-chlorobenzoyl)-N-(1-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 3986866
(2R,4R)-3-benzoyl-2-(3-fluorophenyl)-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 7362198
3-(4-fluorobenzoyl)-2-(furan-3-yl)-N-(3-methylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
CID 42745146
(2S,4S)-3-(4-chlorobenzoyl)-2-(4-fluorophenyl)-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 1195491
3-(4-methoxybenzoyl)-N-(4-methylphenyl)-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 4005541
(2R,4S)-3-benzoyl-2-(3-fluorophenyl)-N-[(2S)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 1062714
2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(1-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 4534669
3-(2-fluorobenzoyl)-2-phenyl-N-(1-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 42744425

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide (CID 4679781) is N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide is Cc1ccc(C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CSC2c2ccc(F)cc2)cc1.
What is the InChIKey of N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is XZKFKVROQXKUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O2S/c1-21-12-14-24(15-13-21)30(36)34-27(20-37-31(34)25-16-18-26(32)19-17-25)29(35)33-28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19,27-28,31H,20H2,1H3,(H,33,35).
What are the key properties of N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?
N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 4679781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).