N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide

C22H22ClN3O2S2 — CID 55434116

IUPACN-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide
SMILESCC(=O)NC(C)c1ccc(-c2csc(NC(=O)CCSc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H22ClN3O2S2/c1-14(24-15(2)27)16-3-5-17(6-4-16)20-13-30-22(25-20)26-21(28)11-12-29-19-9-7-18(23)8-10-19/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyACOWIVRXWJWWOY-UHFFFAOYSA-N
MW460.02 g/mol
LogP5.78
Rot. Bonds8

About N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 55434116) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide
PubChem CID55434116
Molecular FormulaC22H22ClN3O2S2
Molecular Weight460.02 g/mol
Exact Mass459.08
IUPAC NameN-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide
SMILESCC(=O)NC(C)c1ccc(-c2csc(NC(=O)CCSc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H22ClN3O2S2/c1-14(24-15(2)27)16-3-5-17(6-4-16)20-13-30-22(25-20)26-21(28)11-12-29-19-9-7-18(23)8-10-19/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyACOWIVRXWJWWOY-UHFFFAOYSA-N
XLogP5.78
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324837
2-(4-chlorophenyl)sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1479323
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 46632717
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324868
3-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 2679359
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 46668783
3-(4-chlorophenyl)sulfanyl-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]propanamide
CID 2444908
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 18573284
N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
CID 42375876
N-(4-acetyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 134030860
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
3-(4-chlorophenyl)sulfanyl-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 7921833

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide (CID 55434116) is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide is CC(=O)NC(C)c1ccc(-c2csc(NC(=O)CCSc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is ACOWIVRXWJWWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S2/c1-14(24-15(2)27)16-3-5-17(6-4-16)20-13-30-22(25-20)26-21(28)11-12-29-19-9-7-18(23)8-10-19/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide?
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 460.02 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 55434116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).