5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine

C15H21ClN2S — CID 106027403

IUPAC5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine
SMILESCCCCC(CCC)Nc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C15H21ClN2S/c1-3-5-7-12(6-4-2)17-15-18-13-10-11(16)8-9-14(13)19-15/h8-10,12H,3-7H2,1-2H3,(H,17,18)
InChIKeyKJUCUHVEBWYVQV-UHFFFAOYSA-N
MW296.87 g/mol
LogP5.72
Rot. Bonds7

About 5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine

5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine (PubChem CID 106027403) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine
PubChem CID106027403
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine
SMILESCCCCC(CCC)Nc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C15H21ClN2S/c1-3-5-7-12(6-4-2)17-15-18-13-10-11(16)8-9-14(13)19-15/h8-10,12H,3-7H2,1-2H3,(H,17,18)
InChIKeyKJUCUHVEBWYVQV-UHFFFAOYSA-N
XLogP5.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.87
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate
CID 54960138
5-chloro-2-pentan-2-yl-1,3-benzothiazole
CID 91375937
5-chloro-N-(2-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 113471870
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43306407
5-chloro-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-2-amine
CID 43524200
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906846
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 60852925
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 107143831
5-bromo-N-pentan-2-yl-1,3-benzothiazol-2-amine
CID 43306540
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]-N-ethylacetamide
CID 43566527
5-fluoro-N-(1-methylsulfanylbutan-2-yl)-1,3-benzothiazol-2-amine
CID 113494981
5-chloro-N-(5-chloro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43307023

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine?
The IUPAC name of 5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine (CID 106027403) is 5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine is CCCCC(CCC)Nc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine?
The InChIKey is KJUCUHVEBWYVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-3-5-7-12(6-4-2)17-15-18-13-10-11(16)8-9-14(13)19-15/h8-10,12H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine?
5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine has a molecular weight of 296.87 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 106027403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).