N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide

C20H17ClN4O3S2 — CID 32897387

IUPACN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H17ClN4O3S2/c1-25(30(27,28)18-7-5-14(11-22)6-8-18)13-19(26)24-20-23-12-17(29-20)10-15-3-2-4-16(21)9-15/h2-9,12H,10,13H2,1H3,(H,23,24,26)
InChIKeyDUAUXTAUHFAPHH-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.52
Rot. Bonds7

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide (PubChem CID 32897387) has the molecular formula C20H17ClN4O3S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide
PubChem CID32897387
Molecular FormulaC20H17ClN4O3S2
Molecular Weight460.97 g/mol
Exact Mass460.04
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H17ClN4O3S2/c1-25(30(27,28)18-7-5-14(11-22)6-8-18)13-19(26)24-20-23-12-17(29-20)10-15-3-2-4-16(21)9-15/h2-9,12H,10,13H2,1H3,(H,23,24,26)
InChIKeyDUAUXTAUHFAPHH-UHFFFAOYSA-N
XLogP3.52
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-cyanophenoxy)propanamide
CID 46693319
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-(3,5-dichlorophenyl)acetamide
CID 31763987
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 55543607
2-chloro-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(propan-2-ylsulfamoyl)benzamide
CID 42353845
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 18836139
N-(5-benzyl-1,3-thiazol-2-yl)-2-(4-cyanoanilino)acetamide
CID 51111804
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(methoxymethyl)benzamide
CID 42353300
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(methoxymethyl)benzamide
CID 86920266
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide
CID 2239682
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2239669
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 30174224
2-acetamido-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 43045656

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide (CID 32897387) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide is CN(CC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide?
The InChIKey is DUAUXTAUHFAPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S2/c1-25(30(27,28)18-7-5-14(11-22)6-8-18)13-19(26)24-20-23-12-17(29-20)10-15-3-2-4-16(21)9-15/h2-9,12H,10,13H2,1H3,(H,23,24,26).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide?
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide has a molecular weight of 460.97 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 32897387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).