(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone

C14H20N4O2S — CID 134078233

IUPAC(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone
SMILESC=CCN1CCOC2CCN(C(=O)c3csnn3)CCC21
InChIInChI=1S/C14H20N4O2S/c1-2-5-17-8-9-20-13-4-7-18(6-3-12(13)17)14(19)11-10-21-16-15-11/h2,10,12-13H,1,3-9H2
InChIKeyLDDGUTZKKSDUTC-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.03
Rot. Bonds3

About (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone

(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone (PubChem CID 134078233) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone
PubChem CID134078233
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone
SMILESC=CCN1CCOC2CCN(C(=O)c3csnn3)CCC21
InChIInChI=1S/C14H20N4O2S/c1-2-5-17-8-9-20-13-4-7-18(6-3-12(13)17)14(19)11-10-21-16-15-11/h2,10,12-13H,1,3-9H2
InChIKeyLDDGUTZKKSDUTC-UHFFFAOYSA-N
XLogP1.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone?
The IUPAC name of (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone (CID 134078233) is (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone.
What is the SMILES notation for (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone?
The canonical SMILES for (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone is C=CCN1CCOC2CCN(C(=O)c3csnn3)CCC21.
What is the InChIKey of (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone?
The InChIKey is LDDGUTZKKSDUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-2-5-17-8-9-20-13-4-7-18(6-3-12(13)17)14(19)11-10-21-16-15-11/h2,10,12-13H,1,3-9H2.
What are the key properties of (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone?
(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone has a molecular weight of 308.41 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 134078233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).