2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide

C17H20N4O3S — CID 118911047

IUPAC2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(C(N)=O)s2)CC1
InChIInChI=1S/C17H20N4O3S/c1-11(12-2-3-13-14(8-12)24-10-23-13)20-4-6-21(7-5-20)17-19-9-15(25-17)16(18)22/h2-3,8-9,11H,4-7,10H2,1H3,(H2,18,22)
InChIKeyMZUJUBVXAVVLLA-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.85
Rot. Bonds4

About 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide

2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 118911047) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID118911047
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(C(N)=O)s2)CC1
InChIInChI=1S/C17H20N4O3S/c1-11(12-2-3-13-14(8-12)24-10-23-13)20-4-6-21(7-5-20)17-19-9-15(25-17)16(18)22/h2-3,8-9,11H,4-7,10H2,1H3,(H2,18,22)
InChIKeyMZUJUBVXAVVLLA-UHFFFAOYSA-N
XLogP1.85
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide (CID 118911047) is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide is CC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(C(N)=O)s2)CC1.
What is the InChIKey of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is MZUJUBVXAVVLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11(12-2-3-13-14(8-12)24-10-23-13)20-4-6-21(7-5-20)17-19-9-15(25-17)16(18)22/h2-3,8-9,11H,4-7,10H2,1H3,(H2,18,22).
What are the key properties of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118911047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).