[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone

C18H21N3OS — CID 95589953

IUPAC[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
SMILESO=C(c1cnc(-c2ccccc2)s1)N1CCN2CCCC[C@@H]2C1
InChIInChI=1S/C18H21N3OS/c22-18(21-11-10-20-9-5-4-8-15(20)13-21)16-12-19-17(23-16)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2/t15-/m1/s1
InChIKeySCHDMAIBYDQOER-OAHLLOKOSA-N
MW327.45 g/mol
LogP3.12
Rot. Bonds2

About [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone

[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone (PubChem CID 95589953) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
PubChem CID95589953
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
SMILESO=C(c1cnc(-c2ccccc2)s1)N1CCN2CCCC[C@@H]2C1
InChIInChI=1S/C18H21N3OS/c22-18(21-11-10-20-9-5-4-8-15(20)13-21)16-12-19-17(23-16)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2/t15-/m1/s1
InChIKeySCHDMAIBYDQOER-OAHLLOKOSA-N
XLogP3.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 95174199
[1-(2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 86990968
[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 51355372
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 95590134
[4-(dimethylamino)piperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 56819559
N-(2-aminoethyl)-1-(2-phenyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxamide
CID 119482163
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 176799655
(2-phenyl-1,3-thiazol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 56813121
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 126768949
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanone
CID 95590099
(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952162
[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 127310888

Frequently Asked Questions

What is the IUPAC name of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone (CID 95589953) is [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone is O=C(c1cnc(-c2ccccc2)s1)N1CCN2CCCC[C@@H]2C1.
What is the InChIKey of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone?
The InChIKey is SCHDMAIBYDQOER-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-18(21-11-10-20-9-5-4-8-15(20)13-21)16-12-19-17(23-16)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2/t15-/m1/s1.
What are the key properties of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone?
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone has a molecular weight of 327.45 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 95589953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).