2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C15H17ClN2O2S — CID 51140007

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C15H17ClN2O2S/c1-10-4-2-3-7-18(10)14(19)9-21-15-17-12-8-11(16)5-6-13(12)20-15/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyAHAYMXNYWIKNII-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.97
Rot. Bonds3

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 51140007) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID51140007
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C15H17ClN2O2S/c1-10-4-2-3-7-18(10)14(19)9-21-15-17-12-8-11(16)5-6-13(12)20-15/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyAHAYMXNYWIKNII-UHFFFAOYSA-N
XLogP3.97
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 51140007) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CSc1nc2cc(Cl)ccc2o1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is AHAYMXNYWIKNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-10-4-2-3-7-18(10)14(19)9-21-15-17-12-8-11(16)5-6-13(12)20-15/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 324.83 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 51140007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).