3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone

C14H18N2OS — CID 107032362

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone
SMILESO=C(c1ccccc1S)N1CCN2CCCC2C1
InChIInChI=1S/C14H18N2OS/c17-14(12-5-1-2-6-13(12)18)16-9-8-15-7-3-4-11(15)10-16/h1-2,5-6,11,18H,3-4,7-10H2
InChIKeyBPNMJPCSPFTOEY-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.90
Rot. Bonds1

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone (PubChem CID 107032362) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone
PubChem CID107032362
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone
SMILESO=C(c1ccccc1S)N1CCN2CCCC2C1
InChIInChI=1S/C14H18N2OS/c17-14(12-5-1-2-6-13(12)18)16-9-8-15-7-3-4-11(15)10-16/h1-2,5-6,11,18H,3-4,7-10H2
InChIKeyBPNMJPCSPFTOEY-UHFFFAOYSA-N
XLogP1.90
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-3-pyridinyl)methanone
CID 61051246
2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107033744
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-hydroxy-3-methylphenyl)methanone
CID 78980075
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(methylamino)-3-pyridinyl]methanone
CID 79945624
(2-iodophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947262
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107229128
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,4-difluorophenyl)methanone
CID 45147487
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 56821345
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 67992719
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)phenyl]sulfanyl-N-cyclooctylacetamide
CID 86860207
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(1H-indazol-3-yl)methanone
CID 11715985

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone (CID 107032362) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone is O=C(c1ccccc1S)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone?
The InChIKey is BPNMJPCSPFTOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-14(12-5-1-2-6-13(12)18)16-9-8-15-7-3-4-11(15)10-16/h1-2,5-6,11,18H,3-4,7-10H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone has a molecular weight of 262.38 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone is sourced from PubChem (CID 107032362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).