2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C14H20N2S — CID 138377712

IUPAC2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC12CC1CN(Cc1nc3c(s1)CCCC3)C2
InChIInChI=1S/C14H20N2S/c1-14-6-10(14)7-16(9-14)8-13-15-11-4-2-3-5-12(11)17-13/h10H,2-9H2,1H3
InChIKeyRYRXEPOGNKLOSR-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.86
Rot. Bonds2

About 2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 138377712) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID138377712
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC12CC1CN(Cc1nc3c(s1)CCCC3)C2
InChIInChI=1S/C14H20N2S/c1-14-6-10(14)7-16(9-14)8-13-15-11-4-2-3-5-12(11)17-13/h10H,2-9H2,1H3
InChIKeyRYRXEPOGNKLOSR-UHFFFAOYSA-N
XLogP2.86
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 138377712) is 2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole is CC12CC1CN(Cc1nc3c(s1)CCCC3)C2.
What is the InChIKey of 2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is RYRXEPOGNKLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-14-6-10(14)7-16(9-14)8-13-15-11-4-2-3-5-12(11)17-13/h10H,2-9H2,1H3.
What are the key properties of 2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 248.39 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 138377712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).