2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide

C25H23N5O3S — CID 90443255

IUPAC2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCC#CC(=O)N1CCN(c2nc(-c3cccc(C(=O)Nc4ccccc4)c3)c(C(N)=O)s2)CC1
InChIInChI=1S/C25H23N5O3S/c1-2-7-20(31)29-12-14-30(15-13-29)25-28-21(22(34-25)23(26)32)17-8-6-9-18(16-17)24(33)27-19-10-4-3-5-11-19/h3-6,8-11,16H,12-15H2,1H3,(H2,26,32)(H,27,33)
InChIKeyBRJHBECQGMZQNG-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.83
Rot. Bonds5

About 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide

2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 90443255) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID90443255
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCC#CC(=O)N1CCN(c2nc(-c3cccc(C(=O)Nc4ccccc4)c3)c(C(N)=O)s2)CC1
InChIInChI=1S/C25H23N5O3S/c1-2-7-20(31)29-12-14-30(15-13-29)25-28-21(22(34-25)23(26)32)17-8-6-9-18(16-17)24(33)27-19-10-4-3-5-11-19/h3-6,8-11,16H,12-15H2,1H3,(H2,26,32)(H,27,33)
InChIKeyBRJHBECQGMZQNG-UHFFFAOYSA-N
XLogP2.83
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylpiperazin-1-yl)-N,4-diphenyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 42914913
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 7998095
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 68909471
N-(4-methylphenyl)-4-phenyl-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 18859801
3-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-phenylbenzamide
CID 165396939
4-amino-N-phenyl-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116667453
2-N-phenylnaphthalene-2,6-dicarboxamide
CID 57399617
ethyl 4-[3-(phenylcarbamoyl)benzoyl]piperazine-1-carboxylate
CID 109055762
3-[(2-amino-4-phenyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 39194623
3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid
CID 51115527
5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329835
6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 145372173

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide (CID 90443255) is 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide is CC#CC(=O)N1CCN(c2nc(-c3cccc(C(=O)Nc4ccccc4)c3)c(C(N)=O)s2)CC1.
What is the InChIKey of 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BRJHBECQGMZQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-2-7-20(31)29-12-14-30(15-13-29)25-28-21(22(34-25)23(26)32)17-8-6-9-18(16-17)24(33)27-19-10-4-3-5-11-19/h3-6,8-11,16H,12-15H2,1H3,(H2,26,32)(H,27,33).
What are the key properties of 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide?
2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90443255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).