(4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride

C17H22ClN5O2S — CID 155940378

IUPAC(4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
SMILESCl.O=C(NCc1csc(-c2cnccn2)n1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C17H21N5O2S.ClH/c23-16(11-1-2-15-13(7-11)20-5-6-24-15)21-8-12-10-25-17(22-12)14-9-18-3-4-19-14;/h3-4,9-11,13,15,20H,1-2,5-8H2,(H,21,23);1H/t11-,13+,15+;/m0./s1
InChIKeyXUZNCGZOUJIQJP-QWMUGUDESA-N
MW395.92 g/mol
LogP1.80
Rot. Bonds4

About (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride

(4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride (PubChem CID 155940378) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
PubChem CID155940378
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Name(4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
SMILESCl.O=C(NCc1csc(-c2cnccn2)n1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C17H21N5O2S.ClH/c23-16(11-1-2-15-13(7-11)20-5-6-24-15)21-8-12-10-25-17(22-12)14-9-18-3-4-19-14;/h3-4,9-11,13,15,20H,1-2,5-8H2,(H,21,23);1H/t11-,13+,15+;/m0./s1
InChIKeyXUZNCGZOUJIQJP-QWMUGUDESA-N
XLogP1.80
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride with MolForge

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Related Compounds

(4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154820834
(4aR,6S,8aR)-N-[2-(2H-triazol-4-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163333994
(4aR,6S,8aR)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 155939948
N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 155502252
(4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 155491575
3-(2,5-dioxoimidazolidin-4-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 70772607
3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 97147318
(4aR,6S,8aR)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163334385
2-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpropanamide
CID 121497616
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CID 125441316
1-cyclopentyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]methanesulfonamide
CID 131922982
N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide
CID 138810938

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
The IUPAC name of (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride (CID 155940378) is (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride.
What is the SMILES notation for (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
The canonical SMILES for (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride is Cl.O=C(NCc1csc(-c2cnccn2)n1)[C@H]1CC[C@H]2OCCN[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
The InChIKey is XUZNCGZOUJIQJP-QWMUGUDESA-N. The full InChI is InChI=1S/C17H21N5O2S.ClH/c23-16(11-1-2-15-13(7-11)20-5-6-24-15)21-8-12-10-25-17(22-12)14-9-18-3-4-19-14;/h3-4,9-11,13,15,20H,1-2,5-8H2,(H,21,23);1H/t11-,13+,15+;/m0./s1.
What are the key properties of (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride?
(4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride has a molecular weight of 395.92 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 155940378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).