2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride

C11H17ClN2OS — CID 71645016

IUPAC2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
SMILESCl.O=C(CN1CCCNCC1)c1cccs1
InChIInChI=1S/C11H16N2OS.ClH/c14-10(11-3-1-8-15-11)9-13-6-2-4-12-5-7-13;/h1,3,8,12H,2,4-7,9H2;1H
InChIKeyWJUIHNJBHSAHPH-UHFFFAOYSA-N
MW260.79 g/mol
LogP1.65
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride

2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride (PubChem CID 71645016) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
PubChem CID71645016
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
SMILESCl.O=C(CN1CCCNCC1)c1cccs1
InChIInChI=1S/C11H16N2OS.ClH/c14-10(11-3-1-8-15-11)9-13-6-2-4-12-5-7-13;/h1,3,8,12H,2,4-7,9H2;1H
InChIKeyWJUIHNJBHSAHPH-UHFFFAOYSA-N
XLogP1.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride (CID 71645016) is 2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride is Cl.O=C(CN1CCCNCC1)c1cccs1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride?
The InChIKey is WJUIHNJBHSAHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS.ClH/c14-10(11-3-1-8-15-11)9-13-6-2-4-12-5-7-13;/h1,3,8,12H,2,4-7,9H2;1H.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride?
2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride has a molecular weight of 260.79 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride is sourced from PubChem (CID 71645016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).