[(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone

C20H24ClN3O3S — CID 155484563

IUPAC[(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN3C[C@H](c4sc(C)nc4C)OC[C@H]3C2)c1Cl
InChIInChI=1S/C20H24ClN3O3S/c1-12-19(28-13(2)22-12)17-10-23-7-8-24(9-14(23)11-27-17)20(25)15-5-4-6-16(26-3)18(15)21/h4-6,14,17H,7-11H2,1-3H3/t14-,17-/m1/s1
InChIKeyIUYRODVLMDVPGQ-RHSMWYFYSA-N
MW421.95 g/mol
LogP3.32
Rot. Bonds3

About [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone

[(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone (PubChem CID 155484563) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
PubChem CID155484563
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name[(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN3C[C@H](c4sc(C)nc4C)OC[C@H]3C2)c1Cl
InChIInChI=1S/C20H24ClN3O3S/c1-12-19(28-13(2)22-12)17-10-23-7-8-24(9-14(23)11-27-17)20(25)15-5-4-6-16(26-3)18(15)21/h4-6,14,17H,7-11H2,1-3H3/t14-,17-/m1/s1
InChIKeyIUYRODVLMDVPGQ-RHSMWYFYSA-N
XLogP3.32
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone with MolForge

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Related Compounds

[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484750
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-(2-chloro-3-methoxyphenyl)methanone
CID 155573258
3-[(3R,9aS)-8-(2-chloro-3-methoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-chloro-1H-pyridin-2-one
CID 155484579
5-[(3R,9aS)-8-(2-chloro-3-methoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-chloro-2-fluorobenzonitrile
CID 155484679
[(3S,9aS)-3-(4-bromo-5-methoxythiophen-2-yl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155573309
(2-chloro-3-methoxyphenyl)-[7-[(4-methoxyphenyl)methoxy]-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methanone
CID 138740582
[(3R,9aS)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484699
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457020
[(7R,9aS)-7-(4-chlorophenyl)-7-methoxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 138740607
(2-chloro-3-methoxyphenyl)-[7-(4-chlorophenyl)-7-fluoro-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methanone
CID 138740331
[(7R,9aS)-7-(3,4-difluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457052
1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
CID 67992738

Frequently Asked Questions

What is the IUPAC name of [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone?
The IUPAC name of [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone (CID 155484563) is [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone?
The canonical SMILES for [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN3C[C@H](c4sc(C)nc4C)OC[C@H]3C2)c1Cl.
What is the InChIKey of [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone?
The InChIKey is IUYRODVLMDVPGQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-12-19(28-13(2)22-12)17-10-23-7-8-24(9-14(23)11-27-17)20(25)15-5-4-6-16(26-3)18(15)21/h4-6,14,17H,7-11H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone?
[(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone has a molecular weight of 421.95 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone is sourced from PubChem (CID 155484563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).