6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one

C19H22N2O4S — CID 3235811

IUPAC6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one
SMILESC=CCN1C(=O)CSc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
InChIInChI=1S/C19H22N2O4S/c1-2-7-21-15-12-14(3-4-16(15)26-13-17(21)22)18(23)20-8-5-19(6-9-20)24-10-11-25-19/h2-4,12H,1,5-11,13H2
InChIKeyVLJMIGNHEHFEQQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.29
Rot. Bonds3

About 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one

6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one (PubChem CID 3235811) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one
PubChem CID3235811
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one
SMILESC=CCN1C(=O)CSc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
InChIInChI=1S/C19H22N2O4S/c1-2-7-21-15-12-14(3-4-16(15)26-13-17(21)22)18(23)20-8-5-19(6-9-20)24-10-11-25-19/h2-4,12H,1,5-11,13H2
InChIKeyVLJMIGNHEHFEQQ-UHFFFAOYSA-N
XLogP2.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.29
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 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one (CID 3235811) is 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one is C=CCN1C(=O)CSc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21.
What is the InChIKey of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one?
The InChIKey is VLJMIGNHEHFEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-2-7-21-15-12-14(3-4-16(15)26-13-17(21)22)18(23)20-8-5-19(6-9-20)24-10-11-25-19/h2-4,12H,1,5-11,13H2.
What are the key properties of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one?
6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one has a molecular weight of 374.46 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-prop-2-enyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 3235811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).