2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide

C20H15ClN4OS2 — CID 86933073

IUPAC2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C20H15ClN4OS2/c1-12(19-24-16(10-27-19)13-5-7-22-8-6-13)23-18(26)17-11-28-20(25-17)14-3-2-4-15(21)9-14/h2-12H,1H3,(H,23,26)
InChIKeyIIKKNCRYBCFJLY-UHFFFAOYSA-N
MW426.95 g/mol
LogP5.47
Rot. Bonds5

About 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide

2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 86933073) has the molecular formula C20H15ClN4OS2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID86933073
Molecular FormulaC20H15ClN4OS2
Molecular Weight426.95 g/mol
Exact Mass426.04
IUPAC Name2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C20H15ClN4OS2/c1-12(19-24-16(10-27-19)13-5-7-22-8-6-13)23-18(26)17-11-28-20(25-17)14-3-2-4-15(21)9-14/h2-12H,1H3,(H,23,26)
InChIKeyIIKKNCRYBCFJLY-UHFFFAOYSA-N
XLogP5.47
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.95
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 86933073) is 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide is CC(NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1nc(-c2ccncc2)cs1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IIKKNCRYBCFJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS2/c1-12(19-24-16(10-27-19)13-5-7-22-8-6-13)23-18(26)17-11-28-20(25-17)14-3-2-4-15(21)9-14/h2-12H,1H3,(H,23,26).
What are the key properties of 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?
2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86933073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).