(8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

C16H20ClN3O4 — CID 125435597

IUPAC(8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESCc1cccc(Cl)c1OCCNC(=O)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C16H20ClN3O4/c1-11-3-2-4-13(17)14(11)23-8-5-18-15(21)19-6-7-20-12(9-19)10-24-16(20)22/h2-4,12H,5-10H2,1H3,(H,18,21)/t12-/m0/s1
InChIKeyHJNPKHQZDKNOTC-LBPRGKRZSA-N
MW353.81 g/mol
LogP1.87
Rot. Bonds4

About (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

(8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 125435597) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID125435597
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name(8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESCc1cccc(Cl)c1OCCNC(=O)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C16H20ClN3O4/c1-11-3-2-4-13(17)14(11)23-8-5-18-15(21)19-6-7-20-12(9-19)10-24-16(20)22/h2-4,12H,5-10H2,1H3,(H,18,21)/t12-/m0/s1
InChIKeyHJNPKHQZDKNOTC-LBPRGKRZSA-N
XLogP1.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide
CID 112973327
(2R)-1-N-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine-1,2-dicarboxamide
CID 122567929
N-[2-(2,6-dimethylphenoxy)ethyl]-4-ethylpiperazine-1-carboxamide
CID 112973265
7-(7-chloro-1-methylindole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 119062772
N-[2-(2,6-dimethylphenoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 112973312
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
(8aS)-3-oxo-N-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 131632861
N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine
CID 39760880
N-[2-(2-chloro-6-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide;hydrochloride
CID 154900624
N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 27532771
7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131929939
7-(3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 119067289

Frequently Asked Questions

What is the IUPAC name of (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 125435597) is (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
What is the SMILES notation for (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is Cc1cccc(Cl)c1OCCNC(=O)N1CCN2C(=O)OC[C@@H]2C1.
What is the InChIKey of (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is HJNPKHQZDKNOTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-11-3-2-4-13(17)14(11)23-8-5-18-15(21)19-6-7-20-12(9-19)10-24-16(20)22/h2-4,12H,5-10H2,1H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
(8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 353.81 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 125435597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).