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

C13H19N3OS — CID 61109998

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
SMILESCc1sc(C(=O)N2CCN3CCCC3C2)cc1N
InChIInChI=1S/C13H19N3OS/c1-9-11(14)7-12(18-9)13(17)16-6-5-15-4-2-3-10(15)8-16/h7,10H,2-6,8,14H2,1H3
InChIKeyJOFAHVIEKDBGMN-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.56
Rot. Bonds1

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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone (PubChem CID 61109998) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
PubChem CID61109998
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
SMILESCc1sc(C(=O)N2CCN3CCCC3C2)cc1N
InChIInChI=1S/C13H19N3OS/c1-9-11(14)7-12(18-9)13(17)16-6-5-15-4-2-3-10(15)8-16/h7,10H,2-6,8,14H2,1H3
InChIKeyJOFAHVIEKDBGMN-UHFFFAOYSA-N
XLogP1.56
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 61103279
(4-amino-5-methylthiophen-2-yl)-(4-methylazepan-1-yl)methanone
CID 63624400
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
(4-amino-5-methylthiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 61102350
(4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796719
(4-amino-5-methylthiophen-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 61108625
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-1-methylpyrrol-2-yl)methanone
CID 61108285
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5-amino-2,4-difluorophenyl)methanone
CID 61109997
(5-amino-2,4-dimethylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 102705543
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5-methylfuran-3-yl)methanone
CID 127981809
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone (CID 61109998) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone is Cc1sc(C(=O)N2CCN3CCCC3C2)cc1N.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone?
The InChIKey is JOFAHVIEKDBGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-11(14)7-12(18-9)13(17)16-6-5-15-4-2-3-10(15)8-16/h7,10H,2-6,8,14H2,1H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone has a molecular weight of 265.38 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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-(4-amino-5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 61109998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).