N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C12H18N2OS — CID 62315083

IUPACN-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(C3CCOC3)sc21
InChIInChI=1S/C12H18N2OS/c1-13-9-3-2-4-10-11(9)16-12(14-10)8-5-6-15-7-8/h8-9,13H,2-7H2,1H3
InChIKeyPEFCXJSLNZZXBZ-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.24
Rot. Bonds2

About N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62315083) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62315083
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(C3CCOC3)sc21
InChIInChI=1S/C12H18N2OS/c1-13-9-3-2-4-10-11(9)16-12(14-10)8-5-6-15-7-8/h8-9,13H,2-7H2,1H3
InChIKeyPEFCXJSLNZZXBZ-UHFFFAOYSA-N
XLogP2.24
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62315083) is N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(C3CCOC3)sc21.
What is the InChIKey of N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is PEFCXJSLNZZXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-13-9-3-2-4-10-11(9)16-12(14-10)8-5-6-15-7-8/h8-9,13H,2-7H2,1H3.
What are the key properties of N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 238.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(oxolan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62315083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).