(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride

C16H25ClN2OS — CID 120571289

IUPAC(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2cc3c(s2)CCCCC3)C1C.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-11-12(2)18(9-8-17-11)16(19)15-10-13-6-4-3-5-7-14(13)20-15;/h10-12,17H,3-9H2,1-2H3;1H
InChIKeyDABRPEOOYPGQKT-UHFFFAOYSA-N
MW328.91 g/mol
LogP3.26
Rot. Bonds1

About (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride

(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride (PubChem CID 120571289) has the molecular formula C16H25ClN2OS and a molecular weight of 328.91 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
PubChem CID120571289
Molecular FormulaC16H25ClN2OS
Molecular Weight328.91 g/mol
Exact Mass328.14
IUPAC Name(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2cc3c(s2)CCCCC3)C1C.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-11-12(2)18(9-8-17-11)16(19)15-10-13-6-4-3-5-7-14(13)20-15;/h10-12,17H,3-9H2,1-2H3;1H
InChIKeyDABRPEOOYPGQKT-UHFFFAOYSA-N
XLogP3.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.91
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120570226
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705631
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120570248
(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
(2-pyridin-3-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 120730755
1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119418449
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407
(2,6-dimethylmorpholin-4-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 25236977
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 2315040
(3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
CID 95138846
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride (CID 120571289) is (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride is CC1NCCN(C(=O)c2cc3c(s2)CCCCC3)C1C.Cl.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride?
The InChIKey is DABRPEOOYPGQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.ClH/c1-11-12(2)18(9-8-17-11)16(19)15-10-13-6-4-3-5-7-14(13)20-15;/h10-12,17H,3-9H2,1-2H3;1H.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride?
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride has a molecular weight of 328.91 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120571289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).