N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide

C22H20N4OS3 — CID 70681810

IUPACN-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc(-c3cccs3)s2)n1
InChIInChI=1S/C22H20N4OS3/c27-21(24-15-4-1-2-5-17(15)26-11-9-23-10-12-26)16-14-29-22(25-16)20-8-7-19(30-20)18-6-3-13-28-18/h1-8,13-14,23H,9-12H2,(H,24,27)
InChIKeyQYEQPTLCAKOQRG-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.26
Rot. Bonds5

About N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide

N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 70681810) has the molecular formula C22H20N4OS3 and a molecular weight of 452.63 g/mol. Its IUPAC name is N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID70681810
Molecular FormulaC22H20N4OS3
Molecular Weight452.63 g/mol
Exact Mass452.08
IUPAC NameN-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc(-c3cccs3)s2)n1
InChIInChI=1S/C22H20N4OS3/c27-21(24-15-4-1-2-5-17(15)26-11-9-23-10-12-26)16-14-29-22(25-16)20-8-7-19(30-20)18-6-3-13-28-18/h1-8,13-14,23H,9-12H2,(H,24,27)
InChIKeyQYEQPTLCAKOQRG-UHFFFAOYSA-N
XLogP5.26
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide (CID 70681810) is N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc(-c3cccs3)s2)n1.
What is the InChIKey of N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is QYEQPTLCAKOQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS3/c27-21(24-15-4-1-2-5-17(15)26-11-9-23-10-12-26)16-14-29-22(25-16)20-8-7-19(30-20)18-6-3-13-28-18/h1-8,13-14,23H,9-12H2,(H,24,27).
What are the key properties of N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide?
N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 452.63 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperazin-1-ylphenyl)-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70681810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).