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

C17H20N4O3S — CID 119446990

IUPAC2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCNCC1)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H20N4O3S/c22-16(19-5-8-21-6-3-18-4-7-21)13-10-25-17(20-13)12-1-2-14-15(9-12)24-11-23-14/h1-2,9-10,18H,3-8,11H2,(H,19,22)
InChIKeyXBKFDFANHSKOMU-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.17
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 119446990) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID119446990
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCNCC1)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H20N4O3S/c22-16(19-5-8-21-6-3-18-4-7-21)13-10-25-17(20-13)12-1-2-14-15(9-12)24-11-23-14/h1-2,9-10,18H,3-8,11H2,(H,19,22)
InChIKeyXBKFDFANHSKOMU-UHFFFAOYSA-N
XLogP1.17
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.17
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-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide (CID 119446990) is 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide is O=C(NCCN1CCNCC1)c1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XBKFDFANHSKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-16(19-5-8-21-6-3-18-4-7-21)13-10-25-17(20-13)12-1-2-14-15(9-12)24-11-23-14/h1-2,9-10,18H,3-8,11H2,(H,19,22).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.17, 5 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-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119446990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).