1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine

C14H17ClN2S — CID 79528035

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
SMILESNC1(c2nc3ccc(Cl)cc3s2)CCCCCC1
InChIInChI=1S/C14H17ClN2S/c15-10-5-6-11-12(9-10)18-13(17-11)14(16)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,16H2
InChIKeyAZAHQMRFGXHRRL-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.46
Rot. Bonds1

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

1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine (PubChem CID 79528035) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
PubChem CID79528035
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
SMILESNC1(c2nc3ccc(Cl)cc3s2)CCCCCC1
InChIInChI=1S/C14H17ClN2S/c15-10-5-6-11-12(9-10)18-13(17-11)14(16)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,16H2
InChIKeyAZAHQMRFGXHRRL-UHFFFAOYSA-N
XLogP4.46
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine (CID 79528035) is 1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine is NC1(c2nc3ccc(Cl)cc3s2)CCCCCC1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
The InChIKey is AZAHQMRFGXHRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c15-10-5-6-11-12(9-10)18-13(17-11)14(16)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,16H2.
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine has a molecular weight of 280.82 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine is sourced from PubChem (CID 79528035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).