2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

C15H17ClN2O3S — CID 2999508

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2nc3cc(Cl)ccc3o2)CC(C)O1
InChIInChI=1S/C15H17ClN2O3S/c1-9-6-18(7-10(2)20-9)14(19)8-22-15-17-12-5-11(16)3-4-13(12)21-15/h3-5,9-10H,6-8H2,1-2H3
InChIKeyKCXVAMIEEGBUCE-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.21
Rot. Bonds3

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 2999508) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
PubChem CID2999508
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2nc3cc(Cl)ccc3o2)CC(C)O1
InChIInChI=1S/C15H17ClN2O3S/c1-9-6-18(7-10(2)20-9)14(19)8-22-15-17-12-5-11(16)3-4-13(12)21-15/h3-5,9-10H,6-8H2,1-2H3
InChIKeyKCXVAMIEEGBUCE-UHFFFAOYSA-N
XLogP3.21
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (CID 2999508) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is CC1CN(C(=O)CSc2nc3cc(Cl)ccc3o2)CC(C)O1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The InChIKey is KCXVAMIEEGBUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-9-6-18(7-10(2)20-9)14(19)8-22-15-17-12-5-11(16)3-4-13(12)21-15/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 340.83 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 2999508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).