2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

C24H22N4O3S — CID 85472961

IUPAC2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCC#CC(=O)N1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)CC1
InChIInChI=1S/C24H22N4O3S/c1-2-6-20(29)27-13-15-28(16-14-27)24-26-21(22(32-24)23(25)30)17-9-11-19(12-10-17)31-18-7-4-3-5-8-18/h3-5,7-12H,13-16H2,1H3,(H2,25,30)
InChIKeyMDFNJLZZPIDWGY-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.37
Rot. Bonds5

About 2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 85472961) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
PubChem CID85472961
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCC#CC(=O)N1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)CC1
InChIInChI=1S/C24H22N4O3S/c1-2-6-20(29)27-13-15-28(16-14-27)24-26-21(22(32-24)23(25)30)17-9-11-19(12-10-17)31-18-7-4-3-5-8-18/h3-5,7-12H,13-16H2,1H3,(H2,25,30)
InChIKeyMDFNJLZZPIDWGY-UHFFFAOYSA-N
XLogP3.37
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (CID 85472961) is 2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is CC#CC(=O)N1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)CC1.
What is the InChIKey of 2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is MDFNJLZZPIDWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-2-6-20(29)27-13-15-28(16-14-27)24-26-21(22(32-24)23(25)30)17-9-11-19(12-10-17)31-18-7-4-3-5-8-18/h3-5,7-12H,13-16H2,1H3,(H2,25,30).
What are the key properties of 2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
2-(4-but-2-ynoylpiperazin-1-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 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-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 85472961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).