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

C16H27N3S — CID 65286484

IUPAC2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(N3CCCC(C)(C)CC3)nc21
InChIInChI=1S/C16H27N3S/c1-16(2)8-5-10-19(11-9-16)15-18-14-12(17-3)6-4-7-13(14)20-15/h12,17H,4-11H2,1-3H3
InChIKeyVPXMRGRBGRSZIB-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.76
Rot. Bonds2

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

2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 65286484) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID65286484
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(N3CCCC(C)(C)CC3)nc21
InChIInChI=1S/C16H27N3S/c1-16(2)8-5-10-19(11-9-16)15-18-14-12(17-3)6-4-7-13(14)20-15/h12,17H,4-11H2,1-3H3
InChIKeyVPXMRGRBGRSZIB-UHFFFAOYSA-N
XLogP3.76
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine with MolForge

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Related Compounds

N-methyl-2-(4-propan-2-ylpiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 103503605
2-(4-tert-butylpiperidin-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977286
N-methyl-2-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976997
4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione
CID 66060841
N-methyl-2-(2-methylmorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976705
2-(2,2-dimethylmorpholin-4-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977321
2-cyclopentyl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975636
N-methyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975639
N-ethyl-2-(2-ethylmorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976775
2-(4,4-dimethylpiperidin-1-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62931707
2-(4-fluoro-2-methylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81278243
2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395780

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 65286484) is 2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CNC1CCCc2sc(N3CCCC(C)(C)CC3)nc21.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is VPXMRGRBGRSZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-16(2)8-5-10-19(11-9-16)15-18-14-12(17-3)6-4-7-13(14)20-15/h12,17H,4-11H2,1-3H3.
What are the key properties of 2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 293.48 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 65286484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).