N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide

C21H19ClN2O2S2 — CID 41272183

IUPACN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
SMILESCC(=O)c1sc(NC(=O)CCCSc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C21H19ClN2O2S2/c1-14(25)20-19(15-6-3-2-4-7-15)24-21(28-20)23-18(26)8-5-13-27-17-11-9-16(22)10-12-17/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,23,24,26)
InChIKeyYSQNDPRJYLMMTG-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.18
Rot. Bonds8

About N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide (PubChem CID 41272183) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
PubChem CID41272183
Molecular FormulaC21H19ClN2O2S2
Molecular Weight430.98 g/mol
Exact Mass430.06
IUPAC NameN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
SMILESCC(=O)c1sc(NC(=O)CCCSc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C21H19ClN2O2S2/c1-14(25)20-19(15-6-3-2-4-7-15)24-21(28-20)23-18(26)8-5-13-27-17-11-9-16(22)10-12-17/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,23,24,26)
InChIKeyYSQNDPRJYLMMTG-UHFFFAOYSA-N
XLogP6.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 44994230
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 18586093
N-(4-acetyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 134030860
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 31288202
N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 26196521
4-(4-chlorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 2092099
4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100552715
3-(4-methylphenyl)sulfanyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]propanamide
CID 44994114
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-bromophenyl)acetamide
CID 26196726
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 8700238
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(2,4-dichloro-6-methyl-3-pyridinyl)acetamide
CID 24509189
N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide
CID 26196562

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide?
The IUPAC name of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide (CID 41272183) is N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide?
The canonical SMILES for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide is CC(=O)c1sc(NC(=O)CCCSc2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide?
The InChIKey is YSQNDPRJYLMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S2/c1-14(25)20-19(15-6-3-2-4-7-15)24-21(28-20)23-18(26)8-5-13-27-17-11-9-16(22)10-12-17/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,23,24,26).
What are the key properties of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide?
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide has a molecular weight of 430.98 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide is sourced from PubChem (CID 41272183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).