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

C16H25N3OS — CID 79096383

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(C3CN4CCCC4CO3)nc21
InChIInChI=1S/C16H25N3OS/c1-2-17-12-6-3-7-14-15(12)18-16(21-14)13-9-19-8-4-5-11(19)10-20-13/h11-13,17H,2-10H2,1H3
InChIKeyLOUSLEQZLHVDCQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.67
Rot. Bonds3

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 79096383) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID79096383
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(C3CN4CCCC4CO3)nc21
InChIInChI=1S/C16H25N3OS/c1-2-17-12-6-3-7-14-15(12)18-16(21-14)13-9-19-8-4-5-11(19)10-20-13/h11-13,17H,2-10H2,1H3
InChIKeyLOUSLEQZLHVDCQ-UHFFFAOYSA-N
XLogP2.67
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-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[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 79096383) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CCNC1CCCc2sc(C3CN4CCCC4CO3)nc21.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is LOUSLEQZLHVDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-2-17-12-6-3-7-14-15(12)18-16(21-14)13-9-19-8-4-5-11(19)10-20-13/h11-13,17H,2-10H2,1H3.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 307.46 g/mol, XLogP of 2.67, 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[2,1-c][1,4]oxazin-3-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 79096383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).