2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one

C19H31N3O3S — CID 72896544

IUPAC2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one
SMILESCC(C)CN1CC2(CCN(C(=O)C3CSC(C)(C)C(=O)N3)CC2)CC1=O
InChIInChI=1S/C19H31N3O3S/c1-13(2)10-22-12-19(9-15(22)23)5-7-21(8-6-19)16(24)14-11-26-18(3,4)17(25)20-14/h13-14H,5-12H2,1-4H3,(H,20,25)
InChIKeyXIXNAWBOBLQRPT-UHFFFAOYSA-N
MW381.54 g/mol
LogP1.49
Rot. Bonds3

About 2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one

2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one (PubChem CID 72896544) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one
PubChem CID72896544
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one
SMILESCC(C)CN1CC2(CCN(C(=O)C3CSC(C)(C)C(=O)N3)CC2)CC1=O
InChIInChI=1S/C19H31N3O3S/c1-13(2)10-22-12-19(9-15(22)23)5-7-21(8-6-19)16(24)14-11-26-18(3,4)17(25)20-14/h13-14H,5-12H2,1-4H3,(H,20,25)
InChIKeyXIXNAWBOBLQRPT-UHFFFAOYSA-N
XLogP1.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one?
The IUPAC name of 2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one (CID 72896544) is 2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one.
What is the SMILES notation for 2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one?
The canonical SMILES for 2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one is CC(C)CN1CC2(CCN(C(=O)C3CSC(C)(C)C(=O)N3)CC2)CC1=O.
What is the InChIKey of 2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one?
The InChIKey is XIXNAWBOBLQRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-13(2)10-22-12-19(9-15(22)23)5-7-21(8-6-19)16(24)14-11-26-18(3,4)17(25)20-14/h13-14H,5-12H2,1-4H3,(H,20,25).
What are the key properties of 2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one?
2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one has a molecular weight of 381.54 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]thiomorpholin-3-one is sourced from PubChem (CID 72896544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).