cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone

C18H17Cl3N2O2S — CID 56512019

IUPACcyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C18H17Cl3N2O2S/c19-11-8-12(20)14-13(9-11)26-16(15(14)21)18(25)23-6-4-22(5-7-23)17(24)10-2-1-3-10/h8-10H,1-7H2
InChIKeyZBYYTNKLBSOVRC-UHFFFAOYSA-N
MW431.77 g/mol
LogP4.95
Rot. Bonds2

About cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone

cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 56512019) has the molecular formula C18H17Cl3N2O2S and a molecular weight of 431.77 g/mol. Its IUPAC name is cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
PubChem CID56512019
Molecular FormulaC18H17Cl3N2O2S
Molecular Weight431.77 g/mol
Exact Mass430.01
IUPAC Namecyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C18H17Cl3N2O2S/c19-11-8-12(20)14-13(9-11)26-16(15(14)21)18(25)23-6-4-22(5-7-23)17(24)10-2-1-3-10/h8-10H,1-7H2
InChIKeyZBYYTNKLBSOVRC-UHFFFAOYSA-N
XLogP4.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.77
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone 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

1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 2402798
N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 47016277
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
CID 55447565
(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
CID 2086839
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 134047744
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839
ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 23989685
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23987704
[4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 77081749
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone (CID 56512019) is cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone is O=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N1CCN(C(=O)C2CCC2)CC1.
What is the InChIKey of cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is ZBYYTNKLBSOVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2O2S/c19-11-8-12(20)14-13(9-11)26-16(15(14)21)18(25)23-6-4-22(5-7-23)17(24)10-2-1-3-10/h8-10H,1-7H2.
What are the key properties of cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone?
cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 431.77 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56512019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).