(4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C13H19N3OS — CID 99857952

IUPAC(4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESC1CC[C@H]2[C@@H](C1)OCCN2c1nnc(C2CC2)s1
InChIInChI=1S/C13H19N3OS/c1-2-4-11-10(3-1)16(7-8-17-11)13-15-14-12(18-13)9-5-6-9/h9-11H,1-8H2/t10-,11+/m0/s1
InChIKeyNQKWBQWFUFIVGB-WDEREUQCSA-N
MW265.38 g/mol
LogP2.56
Rot. Bonds2

About (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 99857952) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID99857952
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name(4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESC1CC[C@H]2[C@@H](C1)OCCN2c1nnc(C2CC2)s1
InChIInChI=1S/C13H19N3OS/c1-2-4-11-10(3-1)16(7-8-17-11)13-15-14-12(18-13)9-5-6-9/h9-11H,1-8H2/t10-,11+/m0/s1
InChIKeyNQKWBQWFUFIVGB-WDEREUQCSA-N
XLogP2.56
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 99857952) is (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is C1CC[C@H]2[C@@H](C1)OCCN2c1nnc(C2CC2)s1.
What is the InChIKey of (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is NQKWBQWFUFIVGB-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-2-4-11-10(3-1)16(7-8-17-11)13-15-14-12(18-13)9-5-6-9/h9-11H,1-8H2/t10-,11+/m0/s1.
What are the key properties of (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 265.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 99857952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).