3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole

C19H21N3OS — CID 110219903

IUPAC3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
SMILESc1cncc(CN2CCCCCC2c2cc(-c3cccs3)on2)c1
InChIInChI=1S/C19H21N3OS/c1-2-7-17(16-12-18(23-21-16)19-8-5-11-24-19)22(10-3-1)14-15-6-4-9-20-13-15/h4-6,8-9,11-13,17H,1-3,7,10,14H2
InChIKeyPMSKDPJJHHVPMJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.92
Rot. Bonds4

About 3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole

3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 110219903) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID110219903
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
SMILESc1cncc(CN2CCCCCC2c2cc(-c3cccs3)on2)c1
InChIInChI=1S/C19H21N3OS/c1-2-7-17(16-12-18(23-21-16)19-8-5-11-24-19)22(10-3-1)14-15-6-4-9-20-13-15/h4-6,8-9,11-13,17H,1-3,7,10,14H2
InChIKeyPMSKDPJJHHVPMJ-UHFFFAOYSA-N
XLogP4.92
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole (CID 110219903) is 3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole is c1cncc(CN2CCCCCC2c2cc(-c3cccs3)on2)c1.
What is the InChIKey of 3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is PMSKDPJJHHVPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-2-7-17(16-12-18(23-21-16)19-8-5-11-24-19)22(10-3-1)14-15-6-4-9-20-13-15/h4-6,8-9,11-13,17H,1-3,7,10,14H2.
What are the key properties of 3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole?
3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 339.46 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 110219903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).