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

C16H20N6O2 — CID 95126743

IUPAC(4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)nc1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H20N6O2/c23-16(21-7-8-24-14-4-2-1-3-13(14)21)20-12-5-6-15(18-9-12)22-11-17-10-19-22/h5-6,9-11,13-14H,1-4,7-8H2,(H,20,23)/t13-,14+/m0/s1
InChIKeyNGTIMTBLXCUIEU-UONOGXRCSA-N
MW328.38 g/mol
LogP1.84
Rot. Bonds2

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

(4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide (PubChem CID 95126743) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is (4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
PubChem CID95126743
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name(4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)nc1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H20N6O2/c23-16(21-7-8-24-14-4-2-1-3-13(14)21)20-12-5-6-15(18-9-12)22-11-17-10-19-22/h5-6,9-11,13-14H,1-4,7-8H2,(H,20,23)/t13-,14+/m0/s1
InChIKeyNGTIMTBLXCUIEU-UONOGXRCSA-N
XLogP1.84
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]oxolane-2-carboxamide
CID 51872526
(2R)-2-(3-methyl-1,2-oxazol-5-yl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 94146473
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
2-cyclopentyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide
CID 166240278
(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
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
CID 94795866
1-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-3-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
CID 94166826
1-cyclopentyl-5-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 42945059
2-cyclopentylsulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-3-carboxamide
CID 55871239
(2R)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 25336972
(2S)-2-phenyl-2-pyrrolidin-1-yl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 95145415
1-(4-chlorobenzoyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]piperidine-3-carboxamide
CID 55561062

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
The IUPAC name of (4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide (CID 95126743) is (4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
The canonical SMILES for (4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide is O=C(Nc1ccc(-n2cncn2)nc1)N1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
The InChIKey is NGTIMTBLXCUIEU-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N6O2/c23-16(21-7-8-24-14-4-2-1-3-13(14)21)20-12-5-6-15(18-9-12)22-11-17-10-19-22/h5-6,9-11,13-14H,1-4,7-8H2,(H,20,23)/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
(4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide has a molecular weight of 328.38 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide is sourced from PubChem (CID 95126743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).