(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

C15H25Cl2N3O2S — CID 155939948

IUPAC(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
SMILESCc1nc(C)c(CNC(=O)[C@H]2CC[C@H]3OCCN[C@@H]3C2)s1.Cl.Cl
InChIInChI=1S/C15H23N3O2S.2ClH/c1-9-14(21-10(2)18-9)8-17-15(19)11-3-4-13-12(7-11)16-5-6-20-13;;/h11-13,16H,3-8H2,1-2H3,(H,17,19);2*1H/t11-,12+,13+;;/m0../s1
InChIKeyOZCGYRVDHPSIKD-QDDWCWDGSA-N
MW382.36 g/mol
LogP2.38
Rot. Bonds3

About (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

(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 (PubChem CID 155939948) has the molecular formula C15H25Cl2N3O2S and a molecular weight of 382.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155939948
Molecular FormulaC15H25Cl2N3O2S
Molecular Weight382.36 g/mol
Exact Mass381.10
IUPAC Name(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
SMILESCc1nc(C)c(CNC(=O)[C@H]2CC[C@H]3OCCN[C@@H]3C2)s1.Cl.Cl
InChIInChI=1S/C15H23N3O2S.2ClH/c1-9-14(21-10(2)18-9)8-17-15(19)11-3-4-13-12(7-11)16-5-6-20-13;;/h11-13,16H,3-8H2,1-2H3,(H,17,19);2*1H/t11-,12+,13+;;/m0../s1
InChIKeyOZCGYRVDHPSIKD-QDDWCWDGSA-N
XLogP2.38
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]cyclobutanecarboxamide
CID 121122773
(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163333468
(2R)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-2-carboxamide;dihydrochloride
CID 119891816
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-2-carboxamide;dihydrochloride
CID 119891845
(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
(4aR,6S,8aR)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 163334405
(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
1-acetyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
CID 121122731
(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-(2,3-dimethylquinoxalin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154817768
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 119891916

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(C)c(CNC(=O)[C@H]2CC[C@H]3OCCN[C@@H]3C2)s1.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is OZCGYRVDHPSIKD-QDDWCWDGSA-N. The full InChI is InChI=1S/C15H23N3O2S.2ClH/c1-9-14(21-10(2)18-9)8-17-15(19)11-3-4-13-12(7-11)16-5-6-20-13;;/h11-13,16H,3-8H2,1-2H3,(H,17,19);2*1H/t11-,12+,13+;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 382.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155939948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).