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

C20H26N4O3S — CID 118911044

IUPAC2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCC(C)NC(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C20H26N4O3S/c1-13(2)22-19(25)18-11-21-20(28-18)24-8-6-23(7-9-24)14(3)15-4-5-16-17(10-15)27-12-26-16/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,22,25)
InChIKeyDNBUWCJRSONIQZ-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.89
Rot. Bonds5

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

2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 118911044) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide
PubChem CID118911044
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCC(C)NC(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C20H26N4O3S/c1-13(2)22-19(25)18-11-21-20(28-18)24-8-6-23(7-9-24)14(3)15-4-5-16-17(10-15)27-12-26-16/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,22,25)
InChIKeyDNBUWCJRSONIQZ-UHFFFAOYSA-N
XLogP2.89
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.89
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-propan-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide (CID 118911044) is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide is CC(C)NC(=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-propan-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is DNBUWCJRSONIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13(2)22-19(25)18-11-21-20(28-18)24-8-6-23(7-9-24)14(3)15-4-5-16-17(10-15)27-12-26-16/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,22,25).
What are the key properties of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide?
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propan-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.89, 5 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-propan-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118911044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).