[2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone

C16H24N2OS — CID 134804070

IUPAC[2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCCCC1CN1CCCC1
InChIInChI=1S/C16H24N2OS/c19-16(15-8-6-12-20-15)18-11-3-1-2-7-14(18)13-17-9-4-5-10-17/h6,8,12,14H,1-5,7,9-11,13H2
InChIKeyAADQHHHNDNXZHM-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.23
Rot. Bonds3

About [2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone

[2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 134804070) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is [2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone
PubChem CID134804070
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name[2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCCCC1CN1CCCC1
InChIInChI=1S/C16H24N2OS/c19-16(15-8-6-12-20-15)18-11-3-1-2-7-14(18)13-17-9-4-5-10-17/h6,8,12,14H,1-5,7,9-11,13H2
InChIKeyAADQHHHNDNXZHM-UHFFFAOYSA-N
XLogP3.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone (CID 134804070) is [2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCCCC1CN1CCCC1.
What is the InChIKey of [2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is AADQHHHNDNXZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c19-16(15-8-6-12-20-15)18-11-3-1-2-7-14(18)13-17-9-4-5-10-17/h6,8,12,14H,1-5,7,9-11,13H2.
What are the key properties of [2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone?
[2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 292.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrrolidin-1-ylmethyl)azepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 134804070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).