3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one

C14H15ClN2O3S — CID 649962

IUPAC3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCSc1nc2cc(Cl)ccc2o1)N1CCOCC1
InChIInChI=1S/C14H15ClN2O3S/c15-10-1-2-12-11(9-10)16-14(20-12)21-8-3-13(18)17-4-6-19-7-5-17/h1-2,9H,3-8H2
InChIKeyCXMXMWZTNNGNDH-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.82
Rot. Bonds4

About 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one

3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 649962) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
PubChem CID649962
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCSc1nc2cc(Cl)ccc2o1)N1CCOCC1
InChIInChI=1S/C14H15ClN2O3S/c15-10-1-2-12-11(9-10)16-14(20-12)21-8-3-13(18)17-4-6-19-7-5-17/h1-2,9H,3-8H2
InChIKeyCXMXMWZTNNGNDH-UHFFFAOYSA-N
XLogP2.82
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one (CID 649962) is 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one is O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCOCC1.
What is the InChIKey of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is CXMXMWZTNNGNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c15-10-1-2-12-11(9-10)16-14(20-12)21-8-3-13(18)17-4-6-19-7-5-17/h1-2,9H,3-8H2.
What are the key properties of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 326.81 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 649962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).