2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide

C25H37N3O2S — CID 86860207

IUPAC2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide
SMILESO=C(CSc1ccccc1C(=O)N1CCN2CCCCC2C1)NC1CCCCCCC1
InChIInChI=1S/C25H37N3O2S/c29-24(26-20-10-4-2-1-3-5-11-20)19-31-23-14-7-6-13-22(23)25(30)28-17-16-27-15-9-8-12-21(27)18-28/h6-7,13-14,20-21H,1-5,8-12,15-19H2,(H,26,29)
InChIKeyZITSRZMFZWMEFU-UHFFFAOYSA-N
MW443.66 g/mol
LogP4.32
Rot. Bonds5

About 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide

2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide (PubChem CID 86860207) has the molecular formula C25H37N3O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide.

Molecular Properties

Compound Name2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide
PubChem CID86860207
Molecular FormulaC25H37N3O2S
Molecular Weight443.66 g/mol
Exact Mass443.26
IUPAC Name2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide
SMILESO=C(CSc1ccccc1C(=O)N1CCN2CCCCC2C1)NC1CCCCCCC1
InChIInChI=1S/C25H37N3O2S/c29-24(26-20-10-4-2-1-3-5-11-20)19-31-23-14-7-6-13-22(23)25(30)28-17-16-27-15-9-8-12-21(27)18-28/h6-7,13-14,20-21H,1-5,8-12,15-19H2,(H,26,29)
InChIKeyZITSRZMFZWMEFU-UHFFFAOYSA-N
XLogP4.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809
2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55800356
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone
CID 107032362
1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119355001
2-(2-chlorophenyl)sulfanyl-N-cyclopentylacetamide
CID 60624624
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-hydroxy-3-methylphenyl)methanone
CID 78980075
[2-(cyclopentylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209185
(4-cyclopentylpiperazin-1-yl)-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 134020884
2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460390
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-3-pyridinyl)methanone
CID 61051246
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide?
The IUPAC name of 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide (CID 86860207) is 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide.
What is the SMILES notation for 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide?
The canonical SMILES for 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide is O=C(CSc1ccccc1C(=O)N1CCN2CCCCC2C1)NC1CCCCCCC1.
What is the InChIKey of 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide?
The InChIKey is ZITSRZMFZWMEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2S/c29-24(26-20-10-4-2-1-3-5-11-20)19-31-23-14-7-6-13-22(23)25(30)28-17-16-27-15-9-8-12-21(27)18-28/h6-7,13-14,20-21H,1-5,8-12,15-19H2,(H,26,29).
What are the key properties of 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide?
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide has a molecular weight of 443.66 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide is sourced from PubChem (CID 86860207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).