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

C11H16N4O2S — CID 95126779

IUPAC(4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
SMILESO=C(Nc1nncs1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C11H16N4O2S/c16-11(13-10-14-12-7-18-10)15-5-6-17-9-4-2-1-3-8(9)15/h7-9H,1-6H2,(H,13,14,16)/t8-,9-/m0/s1
InChIKeyTZUKCOWNZSAXDT-IUCAKERBSA-N
MW268.34 g/mol
LogP1.71
Rot. Bonds1

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

(4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide (PubChem CID 95126779) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is (4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
PubChem CID95126779
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name(4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
SMILESO=C(Nc1nncs1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C11H16N4O2S/c16-11(13-10-14-12-7-18-10)15-5-6-17-9-4-2-1-3-8(9)15/h7-9H,1-6H2,(H,13,14,16)/t8-,9-/m0/s1
InChIKeyTZUKCOWNZSAXDT-IUCAKERBSA-N
XLogP1.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
(4aR,8aS)-N-(2,3-dihydro-1H-inden-5-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 52501860
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
(2R)-2-(2-chlorophenyl)-N-(1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxamide
CID 94031954
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
CID 78974785
4-(hydroxymethyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 47215175
(3R)-3-pyrrolidin-1-yl-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 94194613
3-(2-hydroxypropan-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 46997326
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid
CID 79842474
4-(2-hydroxyethyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 46994674
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid
CID 64815380

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
The IUPAC name of (4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide (CID 95126779) is (4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
The canonical SMILES for (4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide is O=C(Nc1nncs1)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
The InChIKey is TZUKCOWNZSAXDT-IUCAKERBSA-N. The full InChI is InChI=1S/C11H16N4O2S/c16-11(13-10-14-12-7-18-10)15-5-6-17-9-4-2-1-3-8(9)15/h7-9H,1-6H2,(H,13,14,16)/t8-,9-/m0/s1.
What are the key properties of (4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
(4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide has a molecular weight of 268.34 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide is sourced from PubChem (CID 95126779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).