(3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide

C21H22ClN3O2S — CID 41130564

IUPAC(3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N(C1=N[C@@H](C)CS1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H22ClN3O2S/c1-14-13-28-21(23-14)25(18-10-8-17(22)9-11-18)20(27)12-19(24-15(2)26)16-6-4-3-5-7-16/h3-11,14,19H,12-13H2,1-2H3,(H,24,26)/t14-,19-/m0/s1
InChIKeyJFVOFNRODCAPLQ-LIRRHRJNSA-N
MW415.95 g/mol
LogP4.43
Rot. Bonds5

About (3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide

(3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide (PubChem CID 41130564) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is (3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide
PubChem CID41130564
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name(3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N(C1=N[C@@H](C)CS1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H22ClN3O2S/c1-14-13-28-21(23-14)25(18-10-8-17(22)9-11-18)20(27)12-19(24-15(2)26)16-6-4-3-5-7-16/h3-11,14,19H,12-13H2,1-2H3,(H,24,26)/t14-,19-/m0/s1
InChIKeyJFVOFNRODCAPLQ-LIRRHRJNSA-N
XLogP4.43
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
3-acetamido-3-(4-chlorophenyl)-N-[cyclopropyl(phenyl)methyl]propanamide
CID 46691683
(3S)-3-acetamido-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 40939423
3-acetamido-3-(4-chlorophenyl)-N-methyl-N-(4-methylcyclohexyl)propanamide
CID 51312505
3-acetamido-N,N-diethyl-3-phenylpropanamide
CID 78777211
3-acetamido-N-benzyl-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 134012020
(3S)-3-acetamido-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-phenylpropanamide
CID 9164771
(3S)-3-acetamido-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-phenylpropanamide
CID 2530467
(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 51923223
(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide
CID 8590083
2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid
CID 119209228

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide (CID 41130564) is (3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide is CC(=O)N[C@@H](CC(=O)N(C1=N[C@@H](C)CS1)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide?
The InChIKey is JFVOFNRODCAPLQ-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-14-13-28-21(23-14)25(18-10-8-17(22)9-11-18)20(27)12-19(24-15(2)26)16-6-4-3-5-7-16/h3-11,14,19H,12-13H2,1-2H3,(H,24,26)/t14-,19-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide?
(3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide has a molecular weight of 415.95 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-(4-chlorophenyl)-N-[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 41130564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).