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

C18H22N4O3S — CID 118911255

IUPAC2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C18H22N4O3S/c1-12(13-3-4-14-15(9-13)25-11-24-14)21-5-7-22(8-6-21)18-20-10-16(26-18)17(23)19-2/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,19,23)
InChIKeyIJQOGXHVGWEJSC-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.11
Rot. Bonds4

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

2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118911255) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID118911255
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C18H22N4O3S/c1-12(13-3-4-14-15(9-13)25-11-24-14)21-5-7-22(8-6-21)18-20-10-16(26-18)17(23)19-2/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,19,23)
InChIKeyIJQOGXHVGWEJSC-UHFFFAOYSA-N
XLogP2.11
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.11
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]-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide (CID 118911255) is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is IJQOGXHVGWEJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12(13-3-4-14-15(9-13)25-11-24-14)21-5-7-22(8-6-21)18-20-10-16(26-18)17(23)19-2/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,19,23).
What are the key properties of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.11, 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]-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118911255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).