4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine

C15H28N2OS — CID 140689804

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine
SMILESCC1CC(OCC2NC3CCCCC3S2)CCC1N
InChIInChI=1S/C15H28N2OS/c1-10-8-11(6-7-12(10)16)18-9-15-17-13-4-2-3-5-14(13)19-15/h10-15,17H,2-9,16H2,1H3
InChIKeyCYIPMXYCAHGALL-UHFFFAOYSA-N
MW284.47 g/mol
LogP2.49
Rot. Bonds3

About 4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine

4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine (PubChem CID 140689804) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine
PubChem CID140689804
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine
SMILESCC1CC(OCC2NC3CCCCC3S2)CCC1N
InChIInChI=1S/C15H28N2OS/c1-10-8-11(6-7-12(10)16)18-9-15-17-13-4-2-3-5-14(13)19-15/h10-15,17H,2-9,16H2,1H3
InChIKeyCYIPMXYCAHGALL-UHFFFAOYSA-N
XLogP2.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine (CID 140689804) is 4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine is CC1CC(OCC2NC3CCCCC3S2)CCC1N.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine?
The InChIKey is CYIPMXYCAHGALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-10-8-11(6-7-12(10)16)18-9-15-17-13-4-2-3-5-14(13)19-15/h10-15,17H,2-9,16H2,1H3.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine?
4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine has a molecular weight of 284.47 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine is sourced from PubChem (CID 140689804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).