2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole

C16H21ClN2OS — CID 155519913

IUPAC2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole
SMILESClc1ccc2oc(SCCCN3CCCCCC3)nc2c1
InChIInChI=1S/C16H21ClN2OS/c17-13-6-7-15-14(12-13)18-16(20-15)21-11-5-10-19-8-3-1-2-4-9-19/h6-7,12H,1-5,8-11H2
InChIKeyYPAWNJFHOVQACJ-UHFFFAOYSA-N
MW324.88 g/mol
LogP4.84
Rot. Bonds5

About 2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole

2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole (PubChem CID 155519913) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole
PubChem CID155519913
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole
SMILESClc1ccc2oc(SCCCN3CCCCCC3)nc2c1
InChIInChI=1S/C16H21ClN2OS/c17-13-6-7-15-14(12-13)18-16(20-15)21-11-5-10-19-8-3-1-2-4-9-19/h6-7,12H,1-5,8-11H2
InChIKeyYPAWNJFHOVQACJ-UHFFFAOYSA-N
XLogP4.84
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole?
The IUPAC name of 2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole (CID 155519913) is 2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole?
The canonical SMILES for 2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole is Clc1ccc2oc(SCCCN3CCCCCC3)nc2c1.
What is the InChIKey of 2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole?
The InChIKey is YPAWNJFHOVQACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c17-13-6-7-15-14(12-13)18-16(20-15)21-11-5-10-19-8-3-1-2-4-9-19/h6-7,12H,1-5,8-11H2.
What are the key properties of 2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole?
2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole has a molecular weight of 324.88 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole is sourced from PubChem (CID 155519913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).