(2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide

C22H25FN2O2S — CID 7337817

IUPAC(2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCNC(=O)[C@@H]1CS[C@@H](c2cccc(F)c2)N1C(=O)c1cccc(C)c1
InChIInChI=1S/C22H25FN2O2S/c1-3-4-11-24-20(26)19-14-28-22(17-9-6-10-18(23)13-17)25(19)21(27)16-8-5-7-15(2)12-16/h5-10,12-13,19,22H,3-4,11,14H2,1-2H3,(H,24,26)/t19-,22-/m0/s1
InChIKeyNVFJAEWJEVSTNE-UGKGYDQZSA-N
MW400.52 g/mol
LogP4.31
Rot. Bonds6

About (2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide

(2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 7337817) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is (2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID7337817
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name(2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCNC(=O)[C@@H]1CS[C@@H](c2cccc(F)c2)N1C(=O)c1cccc(C)c1
InChIInChI=1S/C22H25FN2O2S/c1-3-4-11-24-20(26)19-14-28-22(17-9-6-10-18(23)13-17)25(19)21(27)16-8-5-7-15(2)12-16/h5-10,12-13,19,22H,3-4,11,14H2,1-2H3,(H,24,26)/t19-,22-/m0/s1
InChIKeyNVFJAEWJEVSTNE-UGKGYDQZSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 7288424
3-acetyl-2-(3-fluorophenyl)-N-hexyl-1,3-thiazolidine-4-carboxamide
CID 4542958
(2S,4R)-2-(3-fluorophenyl)-3-(2-methylpropanoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7362577
(2S,4S)-2-(3-fluorophenyl)-3-(2-methylpropanoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7362578
3-benzoyl-2-(3-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42748298
(2S,4R)-2-(4-fluorophenyl)-N-hexyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 7288637
2-(3-fluorophenyl)-3-(4-methylbenzoyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42748313
3-benzoyl-2-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42748301
(2R,4S)-3-benzoyl-2-(3-fluorophenyl)-N-[(2S)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 1062714
(2R,4R)-3-benzoyl-2-(3-fluorophenyl)-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 7362198
2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744012
3-butanoyl-2-(3-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42748586

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide (CID 7337817) is (2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide is CCCCNC(=O)[C@@H]1CS[C@@H](c2cccc(F)c2)N1C(=O)c1cccc(C)c1.
What is the InChIKey of (2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is NVFJAEWJEVSTNE-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-3-4-11-24-20(26)19-14-28-22(17-9-6-10-18(23)13-17)25(19)21(27)16-8-5-7-15(2)12-16/h5-10,12-13,19,22H,3-4,11,14H2,1-2H3,(H,24,26)/t19-,22-/m0/s1.
What are the key properties of (2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide?
(2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-butyl-2-(3-fluorophenyl)-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 7337817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).