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

C17H18N4OS — CID 70696492

IUPACN-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide
SMILESCC#Cc1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1
InChIInChI=1S/C17H18N4OS/c1-2-5-16-19-14(12-23-16)17(22)20-13-6-3-4-7-15(13)21-10-8-18-9-11-21/h3-4,6-7,12,18H,8-11H2,1H3,(H,20,22)
InChIKeyOOPCIBFGSURVOQ-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.18
Rot. Bonds3

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

N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide (PubChem CID 70696492) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide
PubChem CID70696492
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide
SMILESCC#Cc1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1
InChIInChI=1S/C17H18N4OS/c1-2-5-16-19-14(12-23-16)17(22)20-13-6-3-4-7-15(13)21-10-8-18-9-11-21/h3-4,6-7,12,18H,8-11H2,1H3,(H,20,22)
InChIKeyOOPCIBFGSURVOQ-UHFFFAOYSA-N
XLogP2.18
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide (CID 70696492) is N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide is CC#Cc1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1.
What is the InChIKey of N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide?
The InChIKey is OOPCIBFGSURVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-5-16-19-14(12-23-16)17(22)20-13-6-3-4-7-15(13)21-10-8-18-9-11-21/h3-4,6-7,12,18H,8-11H2,1H3,(H,20,22).
What are the key properties of N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide?
N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide has a molecular weight of 326.43 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperazin-1-ylphenyl)-2-prop-1-ynyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70696492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).