2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C20H19ClN4OS — CID 70685387

IUPAC2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)cc1)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19ClN4OS/c21-15-3-1-14(2-4-15)20-24-18(13-27-20)19(26)23-16-5-7-17(8-6-16)25-11-9-22-10-12-25/h1-8,13,22H,9-12H2,(H,23,26)
InChIKeyQGNVFBKITUGHJH-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.13
Rot. Bonds4

About 2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 70685387) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID70685387
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)cc1)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19ClN4OS/c21-15-3-1-14(2-4-15)20-24-18(13-27-20)19(26)23-16-5-7-17(8-6-16)25-11-9-22-10-12-25/h1-8,13,22H,9-12H2,(H,23,26)
InChIKeyQGNVFBKITUGHJH-UHFFFAOYSA-N
XLogP4.13
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 70685387) is 2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(N2CCNCC2)cc1)c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QGNVFBKITUGHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c21-15-3-1-14(2-4-15)20-24-18(13-27-20)19(26)23-16-5-7-17(8-6-16)25-11-9-22-10-12-25/h1-8,13,22H,9-12H2,(H,23,26).
What are the key properties of 2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 398.92 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70685387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).