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

C21H17Cl2N3OS — CID 155511314

IUPAC5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCc2cc(Cl)cc(Cl)c2)c(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C21H17Cl2N3OS/c1-12(2)21-26-18(19(28-21)15-5-3-13(10-24)4-6-15)20(27)25-11-14-7-16(22)9-17(23)8-14/h3-9,12H,11H2,1-2H3,(H,25,27)
InChIKeyMQLSFTRCPKDMBH-UHFFFAOYSA-N
MW430.36 g/mol
LogP6.04
Rot. Bonds5

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

5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 155511314) has the molecular formula C21H17Cl2N3OS and a molecular weight of 430.36 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID155511314
Molecular FormulaC21H17Cl2N3OS
Molecular Weight430.36 g/mol
Exact Mass429.05
IUPAC Name5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCc2cc(Cl)cc(Cl)c2)c(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C21H17Cl2N3OS/c1-12(2)21-26-18(19(28-21)15-5-3-13(10-24)4-6-15)20(27)25-11-14-7-16(22)9-17(23)8-14/h3-9,12H,11H2,1-2H3,(H,25,27)
InChIKeyMQLSFTRCPKDMBH-UHFFFAOYSA-N
XLogP6.04
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide (CID 155511314) is 5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1nc(C(=O)NCc2cc(Cl)cc(Cl)c2)c(-c2ccc(C#N)cc2)s1.
What is the InChIKey of 5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is MQLSFTRCPKDMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3OS/c1-12(2)21-26-18(19(28-21)15-5-3-13(10-24)4-6-15)20(27)25-11-14-7-16(22)9-17(23)8-14/h3-9,12H,11H2,1-2H3,(H,25,27).
What are the key properties of 5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 430.36 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155511314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).