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

C16H26N4S — CID 79933484

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(N3CCN4CCCC4C3)sc21
InChIInChI=1S/C16H26N4S/c1-2-17-13-6-3-7-14-15(13)21-16(18-14)20-10-9-19-8-4-5-12(19)11-20/h12-13,17H,2-11H2,1H3
InChIKeyNZEVNKZYAXXJLP-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.41
Rot. Bonds3

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 79933484) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID79933484
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(N3CCN4CCCC4C3)sc21
InChIInChI=1S/C16H26N4S/c1-2-17-13-6-3-7-14-15(13)21-16(18-14)20-10-9-19-8-4-5-12(19)11-20/h12-13,17H,2-11H2,1H3
InChIKeyNZEVNKZYAXXJLP-UHFFFAOYSA-N
XLogP2.41
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 79933484) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCNC1CCCc2nc(N3CCN4CCCC4C3)sc21.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is NZEVNKZYAXXJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-2-17-13-6-3-7-14-15(13)21-16(18-14)20-10-9-19-8-4-5-12(19)11-20/h12-13,17H,2-11H2,1H3.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 306.48 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 79933484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).