4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide

C24H24N4OS — CID 112825394

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
SMILESCc1nc(CN2CCN(C(=O)Nc3cccc(C#Cc4ccccc4)c3)CC2)cs1
InChIInChI=1S/C24H24N4OS/c1-19-25-23(18-30-19)17-27-12-14-28(15-13-27)24(29)26-22-9-5-8-21(16-22)11-10-20-6-3-2-4-7-20/h2-9,16,18H,12-15,17H2,1H3,(H,26,29)
InChIKeyXWHQCMQPPXBIHU-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.20
Rot. Bonds3

About 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide (PubChem CID 112825394) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
PubChem CID112825394
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
SMILESCc1nc(CN2CCN(C(=O)Nc3cccc(C#Cc4ccccc4)c3)CC2)cs1
InChIInChI=1S/C24H24N4OS/c1-19-25-23(18-30-19)17-27-12-14-28(15-13-27)24(29)26-22-9-5-8-21(16-22)11-10-20-6-3-2-4-7-20/h2-9,16,18H,12-15,17H2,1H3,(H,26,29)
InChIKeyXWHQCMQPPXBIHU-UHFFFAOYSA-N
XLogP4.20
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741
N-[3-(cyclopropylcarbamoyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 55698997
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 154837717
N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 154837725
N-(3-fluoro-4-sulfamoylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 75400074
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 55698122
N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3802510
N-(3-chlorophenyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxamide
CID 110368033
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 55743294
2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 51308016
(3-methylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470610
N-(2,2-dimethylpropyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 110747501

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide (CID 112825394) is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide is Cc1nc(CN2CCN(C(=O)Nc3cccc(C#Cc4ccccc4)c3)CC2)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The InChIKey is XWHQCMQPPXBIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-19-25-23(18-30-19)17-27-12-14-28(15-13-27)24(29)26-22-9-5-8-21(16-22)11-10-20-6-3-2-4-7-20/h2-9,16,18H,12-15,17H2,1H3,(H,26,29).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 112825394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).