2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide

C27H28FN3O2S — CID 3976969

IUPAC2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C2SCC(C(=O)NCc3ccccn3)N2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FN3O2S/c1-27(2,3)20-11-7-19(8-12-20)26-31(25(33)18-9-13-21(28)14-10-18)23(17-34-26)24(32)30-16-22-6-4-5-15-29-22/h4-15,23,26H,16-17H2,1-3H3,(H,30,32)
InChIKeyHRSWYAPEQCZZDS-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.09
Rot. Bonds5

About 2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide

2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3976969) has the molecular formula C27H28FN3O2S and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
PubChem CID3976969
Molecular FormulaC27H28FN3O2S
Molecular Weight477.61 g/mol
Exact Mass477.19
IUPAC Name2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C2SCC(C(=O)NCc3ccccn3)N2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FN3O2S/c1-27(2,3)20-11-7-19(8-12-20)26-31(25(33)18-9-13-21(28)14-10-18)23(17-34-26)24(32)30-16-22-6-4-5-15-29-22/h4-15,23,26H,16-17H2,1-3H3,(H,30,32)
InChIKeyHRSWYAPEQCZZDS-UHFFFAOYSA-N
XLogP5.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-N-(2-pyridin-2-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 3432560
2-(4-tert-butylphenyl)-3-(2-chlorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42744230
3-benzoyl-2-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42748301
N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide
CID 3439892
(2S,4S)-3-benzoyl-N-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 93097515
3-(4-fluorobenzoyl)-2-(2-methylpropyl)-N-(2-pyridin-2-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42745361
(2R,4S)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 1062794
(2S,4S)-3-(4-chlorobenzoyl)-2-(4-fluorophenyl)-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 1195491
(2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 7288637
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 5226971
3-(4-methoxybenzoyl)-2-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42748214
N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 4679781

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide (CID 3976969) is 2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide is CC(C)(C)c1ccc(C2SCC(C(=O)NCc3ccccn3)N2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is HRSWYAPEQCZZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2S/c1-27(2,3)20-11-7-19(8-12-20)26-31(25(33)18-9-13-21(28)14-10-18)23(17-34-26)24(32)30-16-22-6-4-5-15-29-22/h4-15,23,26H,16-17H2,1-3H3,(H,30,32).
What are the key properties of 2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?
2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3976969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).