2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine

C16H22N4S — CID 79927660

IUPAC2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine
SMILESCc1nc2cc(N3CC4CCCN4CC3C)c(N)cc2s1
InChIInChI=1S/C16H22N4S/c1-10-8-19-5-3-4-12(19)9-20(10)15-7-14-16(6-13(15)17)21-11(2)18-14/h6-7,10,12H,3-5,8-9,17H2,1-2H3
InChIKeyFMNMJLINWXHLIQ-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.86
Rot. Bonds1

About 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine

2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine (PubChem CID 79927660) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine
PubChem CID79927660
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine
SMILESCc1nc2cc(N3CC4CCCN4CC3C)c(N)cc2s1
InChIInChI=1S/C16H22N4S/c1-10-8-19-5-3-4-12(19)9-20(10)15-7-14-16(6-13(15)17)21-11(2)18-14/h6-7,10,12H,3-5,8-9,17H2,1-2H3
InChIKeyFMNMJLINWXHLIQ-UHFFFAOYSA-N
XLogP2.86
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine with MolForge

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Related Compounds

1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194483
4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
CID 116736108
2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)-1,3-benzothiazol-6-amine
CID 62986382
2-methyl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-amine
CID 43382954
5-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1,3,4-thiadiazol-2-amine
CID 154565619
6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-propan-2-ylpyrimidin-4-amine
CID 80959998
5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1,3-benzothiazol-6-amine
CID 64568220
5-methyl-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridin-3-amine
CID 79940906
4-amino-N-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
CID 79927793
2-[1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)pyrrolidin-3-yl]ethanol
CID 114796844
2-(5-iodopyrimidin-2-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 104843810
2-(2-fluoro-5-methylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931457

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine (CID 79927660) is 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine is Cc1nc2cc(N3CC4CCCN4CC3C)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine?
The InChIKey is FMNMJLINWXHLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-10-8-19-5-3-4-12(19)9-20(10)15-7-14-16(6-13(15)17)21-11(2)18-14/h6-7,10,12H,3-5,8-9,17H2,1-2H3.
What are the key properties of 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine?
2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine has a molecular weight of 302.45 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 79927660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).