(4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide

C25H27N3O2S2 — CID 92730213

IUPAC(4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCC[C@@H](C(=O)N1CSC[C@@H]1C(=O)NCCc1csc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C25H27N3O2S2/c1-2-21(18-9-5-3-6-10-18)25(30)28-17-31-16-22(28)23(29)26-14-13-20-15-32-24(27-20)19-11-7-4-8-12-19/h3-12,15,21-22H,2,13-14,16-17H2,1H3,(H,26,29)/t21-,22-/m1/s1
InChIKeyFQQQUDHNWBBAFJ-FGZHOGPDSA-N
MW465.64 g/mol
LogP4.56
Rot. Bonds8

About (4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 92730213) has the molecular formula C25H27N3O2S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID92730213
Molecular FormulaC25H27N3O2S2
Molecular Weight465.64 g/mol
Exact Mass465.15
IUPAC Name(4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCC[C@@H](C(=O)N1CSC[C@@H]1C(=O)NCCc1csc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C25H27N3O2S2/c1-2-21(18-9-5-3-6-10-18)25(30)28-17-31-16-22(28)23(29)26-14-13-20-15-32-24(27-20)19-11-7-4-8-12-19/h3-12,15,21-22H,2,13-14,16-17H2,1H3,(H,26,29)/t21-,22-/m1/s1
InChIKeyFQQQUDHNWBBAFJ-FGZHOGPDSA-N
XLogP4.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 75554388
(4S)-3-(3-cyclopentylpropanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 50831160
(4S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 50831379
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide
CID 119266960
3-(2-methylpropanoyl)-N-(2-pyridin-2-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42744624
(2R)-1-(3-phenylpropanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831558
(1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7119142
1-(benzenesulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554371
2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
(2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831663
(4S)-3-(2-ethylbutanoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 20973579
(2S)-2-methylsulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 97030329

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide (CID 92730213) is (4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide is CC[C@@H](C(=O)N1CSC[C@@H]1C(=O)NCCc1csc(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is FQQQUDHNWBBAFJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H27N3O2S2/c1-2-21(18-9-5-3-6-10-18)25(30)28-17-31-16-22(28)23(29)26-14-13-20-15-32-24(27-20)19-11-7-4-8-12-19/h3-12,15,21-22H,2,13-14,16-17H2,1H3,(H,26,29)/t21-,22-/m1/s1.
What are the key properties of (4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-2-phenylbutanoyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 92730213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).