(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone

C25H37N3O2S — CID 53187799

IUPAC(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
SMILESCC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)N2CCN(C4CCCC4)CC2)C3)CC1
InChIInChI=1S/C25H37N3O2S/c1-18-8-10-27(11-9-18)25(30)23-17-20-16-19(6-7-22(20)31-23)24(29)28-14-12-26(13-15-28)21-4-2-3-5-21/h17-19,21H,2-16H2,1H3
InChIKeyYOKLUUMLGAOWQK-UHFFFAOYSA-N
MW443.66 g/mol
LogP3.81
Rot. Bonds3

About (4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone

(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone (PubChem CID 53187799) has the molecular formula C25H37N3O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is (4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone.

Molecular Properties

Compound Name(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
PubChem CID53187799
Molecular FormulaC25H37N3O2S
Molecular Weight443.66 g/mol
Exact Mass443.26
IUPAC Name(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
SMILESCC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)N2CCN(C4CCCC4)CC2)C3)CC1
InChIInChI=1S/C25H37N3O2S/c1-18-8-10-27(11-9-18)25(30)23-17-20-16-19(6-7-22(20)31-23)24(29)28-14-12-26(13-15-28)21-4-2-3-5-21/h17-19,21H,2-16H2,1H3
InChIKeyYOKLUUMLGAOWQK-UHFFFAOYSA-N
XLogP3.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
The IUPAC name of (4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone (CID 53187799) is (4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone.
What is the SMILES notation for (4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
The canonical SMILES for (4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone is CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)N2CCN(C4CCCC4)CC2)C3)CC1.
What is the InChIKey of (4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
The InChIKey is YOKLUUMLGAOWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2S/c1-18-8-10-27(11-9-18)25(30)23-17-20-16-19(6-7-22(20)31-23)24(29)28-14-12-26(13-15-28)21-4-2-3-5-21/h17-19,21H,2-16H2,1H3.
What are the key properties of (4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone has a molecular weight of 443.66 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone is sourced from PubChem (CID 53187799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).