(3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide

C15H24N2O4S — CID 138027038

IUPAC(3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide
SMILESCC(C)(CNC(=O)[C@@H]1CS(=O)(=O)CC(=O)N1)C1=CCCCC1
InChIInChI=1S/C15H24N2O4S/c1-15(2,11-6-4-3-5-7-11)10-16-14(19)12-8-22(20,21)9-13(18)17-12/h6,12H,3-5,7-10H2,1-2H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyXUTVEXUWACXOEX-LBPRGKRZSA-N
MW328.43 g/mol
LogP0.54
Rot. Bonds4

About (3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide

(3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide (PubChem CID 138027038) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is (3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide
PubChem CID138027038
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name(3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide
SMILESCC(C)(CNC(=O)[C@@H]1CS(=O)(=O)CC(=O)N1)C1=CCCCC1
InChIInChI=1S/C15H24N2O4S/c1-15(2,11-6-4-3-5-7-11)10-16-14(19)12-8-22(20,21)9-13(18)17-12/h6,12H,3-5,7-10H2,1-2H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyXUTVEXUWACXOEX-LBPRGKRZSA-N
XLogP0.54
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide?
The IUPAC name of (3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide (CID 138027038) is (3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide is CC(C)(CNC(=O)[C@@H]1CS(=O)(=O)CC(=O)N1)C1=CCCCC1.
What is the InChIKey of (3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide?
The InChIKey is XUTVEXUWACXOEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-15(2,11-6-4-3-5-7-11)10-16-14(19)12-8-22(20,21)9-13(18)17-12/h6,12H,3-5,7-10H2,1-2H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide?
(3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide has a molecular weight of 328.43 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(cyclohexen-1-yl)-2-methylpropyl]-1,1,5-trioxo-1,4-thiazinane-3-carboxamide is sourced from PubChem (CID 138027038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).