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

C15H24N4O2S — CID 97403236

IUPAC[(4aS,9aS)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone
SMILESCC(C)CN1CCO[C@H]2CCN(C(=O)c3csnn3)CC[C@@H]21
InChIInChI=1S/C15H24N4O2S/c1-11(2)9-19-7-8-21-14-4-6-18(5-3-13(14)19)15(20)12-10-22-17-16-12/h10-11,13-14H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyZVPMVFAQJZGERK-KBPBESRZSA-N
MW324.45 g/mol
LogP1.50
Rot. Bonds3

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

[(4aS,9aS)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone (PubChem CID 97403236) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is [(4aS,9aS)-4-(2-methylpropyl)-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[(4aS,9aS)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone
PubChem CID97403236
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name[(4aS,9aS)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone
SMILESCC(C)CN1CCO[C@H]2CCN(C(=O)c3csnn3)CC[C@@H]21
InChIInChI=1S/C15H24N4O2S/c1-11(2)9-19-7-8-21-14-4-6-18(5-3-13(14)19)15(20)12-10-22-17-16-12/h10-11,13-14H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyZVPMVFAQJZGERK-KBPBESRZSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aS,9aS)-4-(2-methylpropyl)-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 [(4aS,9aS)-4-(2-methylpropyl)-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 [(4aS,9aS)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone (CID 97403236) is [(4aS,9aS)-4-(2-methylpropyl)-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 [(4aS,9aS)-4-(2-methylpropyl)-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 [(4aS,9aS)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone is CC(C)CN1CCO[C@H]2CCN(C(=O)c3csnn3)CC[C@@H]21.
What is the InChIKey of [(4aS,9aS)-4-(2-methylpropyl)-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 ZVPMVFAQJZGERK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-11(2)9-19-7-8-21-14-4-6-18(5-3-13(14)19)15(20)12-10-22-17-16-12/h10-11,13-14H,3-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(4aS,9aS)-4-(2-methylpropyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(thiadiazol-4-yl)methanone?
[(4aS,9aS)-4-(2-methylpropyl)-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 324.45 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aS)-4-(2-methylpropyl)-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 97403236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).