N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide

C16H23N3OS — CID 20920195

IUPACN-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CCN3CCCCC3C2)c1
InChIInChI=1S/C16H23N3OS/c1-21-15-7-4-5-13(11-15)17-16(20)19-10-9-18-8-3-2-6-14(18)12-19/h4-5,7,11,14H,2-3,6,8-10,12H2,1H3,(H,17,20)
InChIKeyWTVZWFMXUMPQMR-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.11
Rot. Bonds2

About N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide

N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide (PubChem CID 20920195) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
PubChem CID20920195
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CCN3CCCCC3C2)c1
InChIInChI=1S/C16H23N3OS/c1-21-15-7-4-5-13(11-15)17-16(20)19-10-9-18-8-3-2-6-14(18)12-19/h4-5,7,11,14H,2-3,6,8-10,12H2,1H3,(H,17,20)
InChIKeyWTVZWFMXUMPQMR-UHFFFAOYSA-N
XLogP3.11
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide (CID 20920195) is N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide is CSc1cccc(NC(=O)N2CCN3CCCCC3C2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
The InChIKey is WTVZWFMXUMPQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-21-15-7-4-5-13(11-15)17-16(20)19-10-9-18-8-3-2-6-14(18)12-19/h4-5,7,11,14H,2-3,6,8-10,12H2,1H3,(H,17,20).
What are the key properties of N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide has a molecular weight of 305.45 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 20920195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).