2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine

C15H21N3S — CID 104688859

IUPAC2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine
SMILESCCC1CCCCCN1c1nc2ccc(N)cc2s1
InChIInChI=1S/C15H21N3S/c1-2-12-6-4-3-5-9-18(12)15-17-13-8-7-11(16)10-14(13)19-15/h7-8,10,12H,2-6,9,16H2,1H3
InChIKeyQOOMEGDEHXQJBR-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.04
Rot. Bonds2

About 2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine

2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine (PubChem CID 104688859) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine
PubChem CID104688859
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine
SMILESCCC1CCCCCN1c1nc2ccc(N)cc2s1
InChIInChI=1S/C15H21N3S/c1-2-12-6-4-3-5-9-18(12)15-17-13-8-7-11(16)10-14(13)19-15/h7-8,10,12H,2-6,9,16H2,1H3
InChIKeyQOOMEGDEHXQJBR-UHFFFAOYSA-N
XLogP4.04
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine (CID 104688859) is 2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine is CCC1CCCCCN1c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine?
The InChIKey is QOOMEGDEHXQJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-2-12-6-4-3-5-9-18(12)15-17-13-8-7-11(16)10-14(13)19-15/h7-8,10,12H,2-6,9,16H2,1H3.
What are the key properties of 2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine?
2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine has a molecular weight of 275.42 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 104688859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).