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

C21H20N4O3S — CID 70692365

IUPAC2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H20N4O3S/c26-20(23-15-3-1-2-4-17(15)25-9-7-22-8-10-25)16-12-29-21(24-16)14-5-6-18-19(11-14)28-13-27-18/h1-6,11-12,22H,7-10,13H2,(H,23,26)
InChIKeyALHRGDKXPLURKC-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.20
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 70692365) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID70692365
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H20N4O3S/c26-20(23-15-3-1-2-4-17(15)25-9-7-22-8-10-25)16-12-29-21(24-16)14-5-6-18-19(11-14)28-13-27-18/h1-6,11-12,22H,7-10,13H2,(H,23,26)
InChIKeyALHRGDKXPLURKC-UHFFFAOYSA-N
XLogP3.20
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 70692365) is 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ALHRGDKXPLURKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-20(23-15-3-1-2-4-17(15)25-9-7-22-8-10-25)16-12-29-21(24-16)14-5-6-18-19(11-14)28-13-27-18/h1-6,11-12,22H,7-10,13H2,(H,23,26).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70692365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).