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

C23H24N4O3S — CID 117083677

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1csc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C23H24N4O3S/c28-22(24-13-17-4-2-1-3-5-17)19-15-31-23(25-19)27-10-8-26(9-11-27)14-18-6-7-20-21(12-18)30-16-29-20/h1-7,12,15H,8-11,13-14,16H2,(H,24,28)
InChIKeyROCBFZIXVPFHEC-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.12
Rot. Bonds6

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide (PubChem CID 117083677) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide
PubChem CID117083677
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1csc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C23H24N4O3S/c28-22(24-13-17-4-2-1-3-5-17)19-15-31-23(25-19)27-10-8-26(9-11-27)14-18-6-7-20-21(12-18)30-16-29-20/h1-7,12,15H,8-11,13-14,16H2,(H,24,28)
InChIKeyROCBFZIXVPFHEC-UHFFFAOYSA-N
XLogP3.12
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 117091997
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46056159
2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide
CID 117085125
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142543
N-benzyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161069
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 71840289
N-[(4-chlorophenyl)methyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161103
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 71840291
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615950
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 38738978
N-benzyl-2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 46162321

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide (CID 117083677) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide is O=C(NCc1ccccc1)c1csc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide?
The InChIKey is ROCBFZIXVPFHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c28-22(24-13-17-4-2-1-3-5-17)19-15-31-23(25-19)27-10-8-26(9-11-27)14-18-6-7-20-21(12-18)30-16-29-20/h1-7,12,15H,8-11,13-14,16H2,(H,24,28).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 117083677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).