3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide

C21H19ClFN3O2S — CID 55494138

IUPAC3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCC(=O)NC(CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClFN3O2S/c1-13(27)25-19(15-4-6-16(22)7-5-15)11-20(28)26-21-24-12-18(29-21)10-14-2-8-17(23)9-3-14/h2-9,12,19H,10-11H2,1H3,(H,25,27)(H,24,26,28)
InChIKeyUGTMSGAWGNIMKC-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.73
Rot. Bonds7

About 3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide

3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 55494138) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID55494138
Molecular FormulaC21H19ClFN3O2S
Molecular Weight431.92 g/mol
Exact Mass431.09
IUPAC Name3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCC(=O)NC(CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClFN3O2S/c1-13(27)25-19(15-4-6-16(22)7-5-15)11-20(28)26-21-24-12-18(29-21)10-14-2-8-17(23)9-3-14/h2-9,12,19H,10-11H2,1H3,(H,25,27)(H,24,26,28)
InChIKeyUGTMSGAWGNIMKC-UHFFFAOYSA-N
XLogP4.73
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-chlorophenyl)-3,3-dimethyl-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
CID 46226294
US10710967, Example 43
CID 155883267
US10710967, Example 292
CID 155883507
(S)-2-(4-chlorophenyl)-3-methyl-N-(5-methylthiazol-2-yl)butanamide
CID 2397905
(2S)-N-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 24180609
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethylaminomethyl)-1,3-thiazol-2-yl]pentanamide
CID 44435462
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(propylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435465
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(propan-2-ylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435466
(2S)-N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 44435467
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(2-methylpropylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435469
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(2,2-dimethylpropylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435471
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(3-methylbutylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435472

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide (CID 55494138) is 3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide is CC(=O)NC(CC(=O)Nc1ncc(Cc2ccc(F)cc2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is UGTMSGAWGNIMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c1-13(27)25-19(15-4-6-16(22)7-5-15)11-20(28)26-21-24-12-18(29-21)10-14-2-8-17(23)9-3-14/h2-9,12,19H,10-11H2,1H3,(H,25,27)(H,24,26,28).
What are the key properties of 3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 431.92 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55494138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).