1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane

C16H20N2S — CID 18700032

IUPAC1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane
SMILESc1ccc(-c2ccc(CN3CCCCCC3)s2)nc1
InChIInChI=1S/C16H20N2S/c1-2-6-12-18(11-5-1)13-14-8-9-16(19-14)15-7-3-4-10-17-15/h3-4,7-10H,1-2,5-6,11-13H2
InChIKeyRCUXLYOLFSSRJB-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.19
Rot. Bonds3

About 1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane

1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane (PubChem CID 18700032) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane
PubChem CID18700032
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane
SMILESc1ccc(-c2ccc(CN3CCCCCC3)s2)nc1
InChIInChI=1S/C16H20N2S/c1-2-6-12-18(11-5-1)13-14-8-9-16(19-14)15-7-3-4-10-17-15/h3-4,7-10H,1-2,5-6,11-13H2
InChIKeyRCUXLYOLFSSRJB-UHFFFAOYSA-N
XLogP4.19
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane?
The IUPAC name of 1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane (CID 18700032) is 1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane.
What is the SMILES notation for 1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane?
The canonical SMILES for 1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane is c1ccc(-c2ccc(CN3CCCCCC3)s2)nc1.
What is the InChIKey of 1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane?
The InChIKey is RCUXLYOLFSSRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-2-6-12-18(11-5-1)13-14-8-9-16(19-14)15-7-3-4-10-17-15/h3-4,7-10H,1-2,5-6,11-13H2.
What are the key properties of 1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane?
1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane has a molecular weight of 272.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane is sourced from PubChem (CID 18700032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).