4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine

C14H19N3S — CID 79116231

IUPAC4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
SMILESCN(c1nc2ccccc2s1)C1CCC(N)CC1
InChIInChI=1S/C14H19N3S/c1-17(11-8-6-10(15)7-9-11)14-16-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9,15H2,1H3
InChIKeyICJQFRZRRYTXFN-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.00
Rot. Bonds2

About 4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine

4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine (PubChem CID 79116231) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
PubChem CID79116231
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
SMILESCN(c1nc2ccccc2s1)C1CCC(N)CC1
InChIInChI=1S/C14H19N3S/c1-17(11-8-6-10(15)7-9-11)14-16-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9,15H2,1H3
InChIKeyICJQFRZRRYTXFN-UHFFFAOYSA-N
XLogP3.00
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71640920
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
N-(2-cyclopropylethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 133398444
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
CID 79115372
N-methyl-N-(3-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 14576069
ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
CID 15725143
N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 14575772
N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 71642311
N-cyclohexyl-N,6-dimethyl-1,3-benzothiazol-2-amine
CID 130399393
N-tert-butyl-N-methyl-1,3-benzothiazol-2-amine
CID 168757730
N-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 141142591
4-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine
CID 79115479

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine (CID 79116231) is 4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine is CN(c1nc2ccccc2s1)C1CCC(N)CC1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is ICJQFRZRRYTXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-17(11-8-6-10(15)7-9-11)14-16-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9,15H2,1H3.
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine?
4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 261.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79116231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).