N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide

C21H18ClN3OS — CID 155514932

IUPACN-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCc2ccc(Cl)cc2)c(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C21H18ClN3OS/c1-13(2)21-25-18(19(27-21)16-7-3-14(11-23)4-8-16)20(26)24-12-15-5-9-17(22)10-6-15/h3-10,13H,12H2,1-2H3,(H,24,26)
InChIKeyJSYFOCHMLLIPNX-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.39
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide

N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 155514932) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID155514932
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC NameN-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCc2ccc(Cl)cc2)c(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C21H18ClN3OS/c1-13(2)21-25-18(19(27-21)16-7-3-14(11-23)4-8-16)20(26)24-12-15-5-9-17(22)10-6-15/h3-10,13H,12H2,1-2H3,(H,24,26)
InChIKeyJSYFOCHMLLIPNX-UHFFFAOYSA-N
XLogP5.39
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide (CID 155514932) is N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1nc(C(=O)NCc2ccc(Cl)cc2)c(-c2ccc(C#N)cc2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is JSYFOCHMLLIPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-13(2)21-25-18(19(27-21)16-7-3-14(11-23)4-8-16)20(26)24-12-15-5-9-17(22)10-6-15/h3-10,13H,12H2,1-2H3,(H,24,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide?
N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 395.92 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155514932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).