[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride

C20H26ClN3O2S — CID 119333601

IUPAC[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
SMILESCc1c(C(=O)N2CCN(C(=O)C3CCCCN3)CC2)sc2ccccc12.Cl
InChIInChI=1S/C20H25N3O2S.ClH/c1-14-15-6-2-3-8-17(15)26-18(14)20(25)23-12-10-22(11-13-23)19(24)16-7-4-5-9-21-16;/h2-3,6,8,16,21H,4-5,7,9-13H2,1H3;1H
InChIKeyCTPUPEIIKDKNEQ-UHFFFAOYSA-N
MW407.97 g/mol
LogP3.06
Rot. Bonds2

About [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride

[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride (PubChem CID 119333601) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
PubChem CID119333601
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
SMILESCc1c(C(=O)N2CCN(C(=O)C3CCCCN3)CC2)sc2ccccc12.Cl
InChIInChI=1S/C20H25N3O2S.ClH/c1-14-15-6-2-3-8-17(15)26-18(14)20(25)23-12-10-22(11-13-23)19(24)16-7-4-5-9-21-16;/h2-3,6,8,16,21H,4-5,7,9-13H2,1H3;1H
InChIKeyCTPUPEIIKDKNEQ-UHFFFAOYSA-N
XLogP3.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride with MolForge

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Related Compounds

(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
[(2S)-piperidin-2-yl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119689038
(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120635618
[4-(4-methoxybenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119281944
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119294607
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 24503652
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119311727
[4-(3-fluorobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119282032
[4-(3-chlorobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119278834

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride?
The IUPAC name of [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride (CID 119333601) is [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride?
The canonical SMILES for [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride is Cc1c(C(=O)N2CCN(C(=O)C3CCCCN3)CC2)sc2ccccc12.Cl.
What is the InChIKey of [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride?
The InChIKey is CTPUPEIIKDKNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S.ClH/c1-14-15-6-2-3-8-17(15)26-18(14)20(25)23-12-10-22(11-13-23)19(24)16-7-4-5-9-21-16;/h2-3,6,8,16,21H,4-5,7,9-13H2,1H3;1H.
What are the key properties of [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride?
[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride has a molecular weight of 407.97 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride is sourced from PubChem (CID 119333601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).