1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one

C15H23N3OS2 — CID 103505428

IUPAC1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CCN3CCCC3C2)c(SC)c1N
InChIInChI=1S/C15H23N3OS2/c1-3-11(19)13-12(16)14(20-2)15(21-13)18-8-7-17-6-4-5-10(17)9-18/h10H,3-9,16H2,1-2H3
InChIKeyDCZJXLBHMZDUEO-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.93
Rot. Bonds4

About 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one

1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one (PubChem CID 103505428) has the molecular formula C15H23N3OS2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one
PubChem CID103505428
Molecular FormulaC15H23N3OS2
Molecular Weight325.50 g/mol
Exact Mass325.13
IUPAC Name1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CCN3CCCC3C2)c(SC)c1N
InChIInChI=1S/C15H23N3OS2/c1-3-11(19)13-12(16)14(20-2)15(21-13)18-8-7-17-6-4-5-10(17)9-18/h10H,3-9,16H2,1-2H3
InChIKeyDCZJXLBHMZDUEO-UHFFFAOYSA-N
XLogP2.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one with MolForge

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Related Compounds

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxamide
CID 103505433
1-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103505876
1-[3-amino-5-(3-ethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103509067
3-amino-N-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophene-2-carboxamide
CID 103418251
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methoxythiophene-2-carboxamide
CID 103505458
1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
CID 103422018
3-amino-5-(3-hydroxypiperidin-1-yl)-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103417570
methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507572
1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103417548
1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103525894
ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate
CID 103505922
[3-amino-5-(2-ethylmorpholin-4-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
CID 103508950

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one (CID 103505428) is 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(N2CCN3CCCC3C2)c(SC)c1N.
What is the InChIKey of 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one?
The InChIKey is DCZJXLBHMZDUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS2/c1-3-11(19)13-12(16)14(20-2)15(21-13)18-8-7-17-6-4-5-10(17)9-18/h10H,3-9,16H2,1-2H3.
What are the key properties of 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one?
1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one has a molecular weight of 325.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103505428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).