N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine

C16H21ClN2S — CID 104631988

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine
SMILESClCCN(Cc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C16H21ClN2S/c17-10-11-19(13-6-2-1-3-7-13)12-16-18-14-8-4-5-9-15(14)20-16/h4-5,8-9,13H,1-3,6-7,10-12H2
InChIKeyQTQASKDWLBQICZ-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.67
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine

N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine (PubChem CID 104631988) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine
PubChem CID104631988
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine
SMILESClCCN(Cc1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C16H21ClN2S/c17-10-11-19(13-6-2-1-3-7-13)12-16-18-14-8-4-5-9-15(14)20-16/h4-5,8-9,13H,1-3,6-7,10-12H2
InChIKeyQTQASKDWLBQICZ-UHFFFAOYSA-N
XLogP4.67
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine 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)-N-methylcyclooctanamine
CID 75445228
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
CID 164665828
N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 102871700
N-(1,3-benzothiazol-2-ylmethyl)-N-ethylazetidin-3-amine
CID 66181532
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylpropanamide
CID 78774445
N-(2-bromoethyl)-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 80675483
N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine
CID 104632079
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine
CID 71983420
N'-(1,3-benzothiazol-2-yl)-N'-cyclohexylpropane-1,3-diamine
CID 60870636
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104631990

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine (CID 104631988) is N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine is ClCCN(Cc1nc2ccccc2s1)C1CCCCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine?
The InChIKey is QTQASKDWLBQICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c17-10-11-19(13-6-2-1-3-7-13)12-16-18-14-8-4-5-9-15(14)20-16/h4-5,8-9,13H,1-3,6-7,10-12H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine?
N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine has a molecular weight of 308.88 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine is sourced from PubChem (CID 104631988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).