[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C20H22Cl2N2OS — CID 19616001

IUPAC[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C20H22Cl2N2OS/c21-16-5-3-6-17(22)15(16)13-23-8-10-24(11-9-23)20(25)19-12-14-4-1-2-7-18(14)26-19/h3,5-6,12H,1-2,4,7-11,13H2
InChIKeyGOHWHSFOADLMFL-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.89
Rot. Bonds3

About [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 19616001) has the molecular formula C20H22Cl2N2OS and a molecular weight of 409.38 g/mol. Its IUPAC name is [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID19616001
Molecular FormulaC20H22Cl2N2OS
Molecular Weight409.38 g/mol
Exact Mass408.08
IUPAC Name[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C20H22Cl2N2OS/c21-16-5-3-6-17(22)15(16)13-23-8-10-24(11-9-23)20(25)19-12-14-4-1-2-7-18(14)26-19/h3,5-6,12H,1-2,4,7-11,13H2
InChIKeyGOHWHSFOADLMFL-UHFFFAOYSA-N
XLogP4.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 90484147
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226250
[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
CID 86903571
[4-(furan-2-ylmethyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 17249357
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 19616069
1-pyrrolidin-1-yl-2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31428014
2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521458
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
4-[[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279054
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110878490
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 19616001) is [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)N1CCN(Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is GOHWHSFOADLMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2OS/c21-16-5-3-6-17(22)15(16)13-23-8-10-24(11-9-23)20(25)19-12-14-4-1-2-7-18(14)26-19/h3,5-6,12H,1-2,4,7-11,13H2.
What are the key properties of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 409.38 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 19616001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).