N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide

C18H21ClN4O3S — CID 30740678

IUPACN-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1nc(CN2CCN(CC(=O)Nc3cc4c(cc3Cl)OCO4)CC2)cs1
InChIInChI=1S/C18H21ClN4O3S/c1-12-20-13(10-27-12)8-22-2-4-23(5-3-22)9-18(24)21-15-7-17-16(6-14(15)19)25-11-26-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,21,24)
InChIKeyHEPZEIKZOIMPLO-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.59
Rot. Bonds5

About N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide

N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 30740678) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
PubChem CID30740678
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1nc(CN2CCN(CC(=O)Nc3cc4c(cc3Cl)OCO4)CC2)cs1
InChIInChI=1S/C18H21ClN4O3S/c1-12-20-13(10-27-12)8-22-2-4-23(5-3-22)9-18(24)21-15-7-17-16(6-14(15)19)25-11-26-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,21,24)
InChIKeyHEPZEIKZOIMPLO-UHFFFAOYSA-N
XLogP2.59
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide (CID 30740678) is N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide is Cc1nc(CN2CCN(CC(=O)Nc3cc4c(cc3Cl)OCO4)CC2)cs1.
What is the InChIKey of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is HEPZEIKZOIMPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-12-20-13(10-27-12)8-22-2-4-23(5-3-22)9-18(24)21-15-7-17-16(6-14(15)19)25-11-26-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,21,24).
What are the key properties of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide?
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 408.91 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30740678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).