N-(azepan-4-yl)-1,3-benzothiazol-6-amine

C13H17N3S — CID 107803941

IUPACN-(azepan-4-yl)-1,3-benzothiazol-6-amine
SMILESc1nc2ccc(NC3CCCNCC3)cc2s1
InChIInChI=1S/C13H17N3S/c1-2-10(5-7-14-6-1)16-11-3-4-12-13(8-11)17-9-15-12/h3-4,8-10,14,16H,1-2,5-7H2
InChIKeyROLDOZHWYWWNSE-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.85
Rot. Bonds2

About N-(azepan-4-yl)-1,3-benzothiazol-6-amine

N-(azepan-4-yl)-1,3-benzothiazol-6-amine (PubChem CID 107803941) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-(azepan-4-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(azepan-4-yl)-1,3-benzothiazol-6-amine
PubChem CID107803941
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-(azepan-4-yl)-1,3-benzothiazol-6-amine
SMILESc1nc2ccc(NC3CCCNCC3)cc2s1
InChIInChI=1S/C13H17N3S/c1-2-10(5-7-14-6-1)16-11-3-4-12-13(8-11)17-9-15-12/h3-4,8-10,14,16H,1-2,5-7H2
InChIKeyROLDOZHWYWWNSE-UHFFFAOYSA-N
XLogP2.85
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-6-ylamino)cyclohexan-1-ol
CID 107803944
N-(4,4-difluorocycloheptyl)-1,3-benzothiazol-6-amine
CID 166263533
N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine
CID 107803878
N-(azepan-4-yl)-2-methyl-3H-benzimidazol-5-amine
CID 113361498
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazol-6-amine
CID 107093956
N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
CID 18337213
N-piperidin-3-yl-1,3-benzothiazole-6-carboxamide;dihydrochloride
CID 119427664
N-[2-(trifluoromethyl)cyclohexyl]-1,3-benzothiazol-6-amine
CID 107804070
N-(1,3-benzothiazol-6-yl)-2-piperidin-4-ylsulfanylacetamide
CID 107805145
2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile
CID 107804874
N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine
CID 114227910
N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine
CID 114003022

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(azepan-4-yl)-1,3-benzothiazol-6-amine (CID 107803941) is N-(azepan-4-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(azepan-4-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(azepan-4-yl)-1,3-benzothiazol-6-amine is c1nc2ccc(NC3CCCNCC3)cc2s1.
What is the InChIKey of N-(azepan-4-yl)-1,3-benzothiazol-6-amine?
The InChIKey is ROLDOZHWYWWNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-10(5-7-14-6-1)16-11-3-4-12-13(8-11)17-9-15-12/h3-4,8-10,14,16H,1-2,5-7H2.
What are the key properties of N-(azepan-4-yl)-1,3-benzothiazol-6-amine?
N-(azepan-4-yl)-1,3-benzothiazol-6-amine has a molecular weight of 247.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107803941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).