2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C16H27N3S — CID 62751071

IUPAC2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCNC1CC(C)(C)Cc2nc(N3CCCCCC3)sc21
InChIInChI=1S/C16H27N3S/c1-16(2)10-12(17-3)14-13(11-16)18-15(20-14)19-8-6-4-5-7-9-19/h12,17H,4-11H2,1-3H3
InChIKeyXZRHNBOOLZTNBK-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.76
Rot. Bonds2

About 2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 62751071) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID62751071
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCNC1CC(C)(C)Cc2nc(N3CCCCCC3)sc21
InChIInChI=1S/C16H27N3S/c1-16(2)10-12(17-3)14-13(11-16)18-15(20-14)19-8-6-4-5-7-9-19/h12,17H,4-11H2,1-3H3
InChIKeyXZRHNBOOLZTNBK-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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 62751071) is 2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is CNC1CC(C)(C)Cc2nc(N3CCCCCC3)sc21.
What is the InChIKey of 2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is XZRHNBOOLZTNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-16(2)10-12(17-3)14-13(11-16)18-15(20-14)19-8-6-4-5-7-9-19/h12,17H,4-11H2,1-3H3.
What are the key properties of 2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-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-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62751071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).