(5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C16H23N3O2S — CID 97384771

IUPAC(5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1C(=O)COC2(CCN(Cc3nccs3)CC2)[C@@H]1C
InChIInChI=1S/C16H23N3O2S/c1-3-7-19-13(2)16(21-12-15(19)20)4-8-18(9-5-16)11-14-17-6-10-22-14/h3,6,10,13H,1,4-5,7-9,11-12H2,2H3/t13-/m0/s1
InChIKeySBGFTYAIPXZNEV-ZDUSSCGKSA-N
MW321.45 g/mol
LogP1.91
Rot. Bonds4

About (5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97384771) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97384771
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1C(=O)COC2(CCN(Cc3nccs3)CC2)[C@@H]1C
InChIInChI=1S/C16H23N3O2S/c1-3-7-19-13(2)16(21-12-15(19)20)4-8-18(9-5-16)11-14-17-6-10-22-14/h3,6,10,13H,1,4-5,7-9,11-12H2,2H3/t13-/m0/s1
InChIKeySBGFTYAIPXZNEV-ZDUSSCGKSA-N
XLogP1.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97384771) is (5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=CCN1C(=O)COC2(CCN(Cc3nccs3)CC2)[C@@H]1C.
What is the InChIKey of (5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is SBGFTYAIPXZNEV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-3-7-19-13(2)16(21-12-15(19)20)4-8-18(9-5-16)11-14-17-6-10-22-14/h3,6,10,13H,1,4-5,7-9,11-12H2,2H3/t13-/m0/s1.
What are the key properties of (5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 321.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97384771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).