[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine

C12H13ClN2S — CID 115445980

IUPAC[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine
SMILESNCC1(c2nc3cc(Cl)ccc3s2)CCC1
InChIInChI=1S/C12H13ClN2S/c13-8-2-3-10-9(6-8)15-11(16-10)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2
InChIKeyHXJXZQBMSFBNBU-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.33
Rot. Bonds2

About [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine

[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine (PubChem CID 115445980) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine
PubChem CID115445980
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine
SMILESNCC1(c2nc3cc(Cl)ccc3s2)CCC1
InChIInChI=1S/C12H13ClN2S/c13-8-2-3-10-9(6-8)15-11(16-10)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2
InChIKeyHXJXZQBMSFBNBU-UHFFFAOYSA-N
XLogP3.33
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-1,3-benzothiazol-2-yl)cyclopropan-1-amine
CID 65465187
[1-(6-methyl-1,3-benzothiazol-2-yl)cyclopentyl]methanamine
CID 115433690
[1-([1,3]thiazolo[4,5-c]pyridin-2-yl)cyclohexyl]methanamine
CID 113309708
ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
CID 79472385
[1-(5-bromo-1,3-benzothiazol-2-yl)-4-methylcyclohexyl]methanamine
CID 115442675
[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropyl]methanamine
CID 175802604
[1-(6-bromo-1,3-benzothiazol-2-yl)cyclopropyl]methanamine
CID 115450810
[1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine
CID 115446195
1-(6-chloro-1,3-benzothiazol-2-yl)cyclopentan-1-amine
CID 79527764
1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
CID 79528035
6-chloro-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
CID 79528102
5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine
CID 114117309

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine (CID 115445980) is [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine is NCC1(c2nc3cc(Cl)ccc3s2)CCC1.
What is the InChIKey of [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine?
The InChIKey is HXJXZQBMSFBNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-8-2-3-10-9(6-8)15-11(16-10)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2.
What are the key properties of [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine?
[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine has a molecular weight of 252.77 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine is sourced from PubChem (CID 115445980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).