(2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide

C25H32N2O2S — CID 6549185

IUPAC(2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1C(=O)N1[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)CS[C@H]1C(C)C
InChIInChI=1S/C25H32N2O2S/c1-17(2)25-27(24(29)21-13-9-8-10-18(21)3)22(16-30-25)23(28)26-19(4)14-15-20-11-6-5-7-12-20/h5-13,17,19,22,25H,14-16H2,1-4H3,(H,26,28)/t19-,22+,25-/m0/s1
InChIKeyIBZQNBIPFSIHDX-SWHJIRTISA-N
MW424.61 g/mol
LogP4.67
Rot. Bonds7

About (2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide

(2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide (PubChem CID 6549185) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is (2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide
PubChem CID6549185
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name(2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1C(=O)N1[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)CS[C@H]1C(C)C
InChIInChI=1S/C25H32N2O2S/c1-17(2)25-27(24(29)21-13-9-8-10-18(21)3)22(16-30-25)23(28)26-19(4)14-15-20-11-6-5-7-12-20/h5-13,17,19,22,25H,14-16H2,1-4H3,(H,26,28)/t19-,22+,25-/m0/s1
InChIKeyIBZQNBIPFSIHDX-SWHJIRTISA-N
XLogP4.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylbenzoyl)-N-(4-phenylbutan-2-yl)-2-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 4536487
3-(2-methylbenzoyl)-N-(2-methylpropyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 42744803
(2R,4R)-N-[(2S)-butan-2-yl]-2-tert-butyl-3-(2-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 7361724
3-(2-methylbenzoyl)-2-(2-methylpropyl)-N-(1-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 3951099
2-cyclohexyl-N-(1,2-diphenylethyl)-3-(2-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42744164
(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033230
3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
CID 42743856
(2S,4S)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033237
2-(2-chlorophenyl)-3-(2-methylbenzoyl)-N-(3-methylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
CID 42744835
(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
(3R,9bR)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093033
3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780312

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide (CID 6549185) is (2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide is Cc1ccccc1C(=O)N1[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)CS[C@H]1C(C)C.
What is the InChIKey of (2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide?
The InChIKey is IBZQNBIPFSIHDX-SWHJIRTISA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-17(2)25-27(24(29)21-13-9-8-10-18(21)3)22(16-30-25)23(28)26-19(4)14-15-20-11-6-5-7-12-20/h5-13,17,19,22,25H,14-16H2,1-4H3,(H,26,28)/t19-,22+,25-/m0/s1.
What are the key properties of (2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide?
(2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-(2-methylbenzoyl)-N-[(2S)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 6549185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).