N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine

C15H19ClN2S — CID 104632079

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine
SMILESClC1CCCCCC1NCc1nc2ccccc2s1
InChIInChI=1S/C15H19ClN2S/c16-11-6-2-1-3-7-12(11)17-10-15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,11-12,17H,1-3,6-7,10H2
InChIKeySPMTZIWOQMKGRE-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.33
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine

N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine (PubChem CID 104632079) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine
PubChem CID104632079
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine
SMILESClC1CCCCCC1NCc1nc2ccccc2s1
InChIInChI=1S/C15H19ClN2S/c16-11-6-2-1-3-7-12(11)17-10-15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,11-12,17H,1-3,6-7,10H2
InChIKeySPMTZIWOQMKGRE-UHFFFAOYSA-N
XLogP4.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine 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

N-(1,3-benzothiazol-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 61309719
N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine
CID 79536095
4-(1,3-benzothiazol-2-ylmethylamino)cyclohexan-1-ol
CID 103603751
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788
N-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501242
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64724022
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
N-(1,3-benzothiazol-2-ylmethyl)-4-ethylcycloheptan-1-amine
CID 65082467
2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
CID 79819037
N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine
CID 79825698
N-(1,3-benzothiazol-2-ylmethyl)-3-cyclohexylpropanamide
CID 43003046
N-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethylcyclopentan-1-amine
CID 80692058

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine (CID 104632079) is N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine is ClC1CCCCCC1NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine?
The InChIKey is SPMTZIWOQMKGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c16-11-6-2-1-3-7-12(11)17-10-15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,11-12,17H,1-3,6-7,10H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine has a molecular weight of 294.85 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine is sourced from PubChem (CID 104632079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).