9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C24H25N3O5S — CID 69093041

IUPAC9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3ccc(-c4nc5ccccc5o4)cc3)CC2)CN1C1CC1
InChIInChI=1S/C24H25N3O5S/c28-22-15-31-24(16-27(22)18-7-8-18)11-13-26(14-12-24)33(29,30)19-9-5-17(6-10-19)23-25-20-3-1-2-4-21(20)32-23/h1-6,9-10,18H,7-8,11-16H2
InChIKeyPHMOBUBOVJTURW-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.04
Rot. Bonds4

About 9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 69093041) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID69093041
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3ccc(-c4nc5ccccc5o4)cc3)CC2)CN1C1CC1
InChIInChI=1S/C24H25N3O5S/c28-22-15-31-24(16-27(22)18-7-8-18)11-13-26(14-12-24)33(29,30)19-9-5-17(6-10-19)23-25-20-3-1-2-4-21(20)32-23/h1-6,9-10,18H,7-8,11-16H2
InChIKeyPHMOBUBOVJTURW-UHFFFAOYSA-N
XLogP3.04
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 69093041) is 9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4nc5ccccc5o4)cc3)CC2)CN1C1CC1.
What is the InChIKey of 9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PHMOBUBOVJTURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c28-22-15-31-24(16-27(22)18-7-8-18)11-13-26(14-12-24)33(29,30)19-9-5-17(6-10-19)23-25-20-3-1-2-4-21(20)32-23/h1-6,9-10,18H,7-8,11-16H2.
What are the key properties of 9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 467.55 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69093041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).