N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine

C40H56N4O2S4 — CID 157423323

IUPACN-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine
SMILESCOc1ccc2nc(SN(C3CCCCC3)C3CCCCC3)sc2c1.COc1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1
InChIInChI=1S/2C20H28N2OS2/c1-23-17-12-13-19-18(14-17)21-20(24-19)25-22(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-23-17-12-13-18-19(14-17)24-20(21-18)25-22(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2*12-16H,2-11H2,1H3
InChIKeyBPQYZHYSDHPMRV-UHFFFAOYSA-N
MW753.18 g/mol
LogP12.56
Rot. Bonds10

About N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine

N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine (PubChem CID 157423323) has the molecular formula C40H56N4O2S4 and a molecular weight of 753.18 g/mol. Its IUPAC name is N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine.

Molecular Properties

Compound NameN-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine
PubChem CID157423323
Molecular FormulaC40H56N4O2S4
Molecular Weight753.18 g/mol
Exact Mass752.33
IUPAC NameN-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine
SMILESCOc1ccc2nc(SN(C3CCCCC3)C3CCCCC3)sc2c1.COc1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1
InChIInChI=1S/2C20H28N2OS2/c1-23-17-12-13-19-18(14-17)21-20(24-19)25-22(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-23-17-12-13-18-19(14-17)24-20(21-18)25-22(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2*12-16H,2-11H2,1H3
InChIKeyBPQYZHYSDHPMRV-UHFFFAOYSA-N
XLogP12.56
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.18
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]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

6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
CID 158162347
N-(2-cyclopentylethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519168
6-methoxy-N-(2-methylcycloheptyl)-1,3-benzothiazol-2-amine
CID 79518605
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole
CID 67304255
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
6-methoxy-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 71628391
6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 79511727
5-methoxy-2-piperidin-4-yloxy-1,3-benzothiazole;hydrochloride
CID 71779004
ethane;5-methoxy-2-methyl-1,3-benzothiazole
CID 142881099

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine?
The IUPAC name of N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine (CID 157423323) is N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine.
What is the SMILES notation for N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine?
The canonical SMILES for N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine is COc1ccc2nc(SN(C3CCCCC3)C3CCCCC3)sc2c1.COc1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1.
What is the InChIKey of N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine?
The InChIKey is BPQYZHYSDHPMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H28N2OS2/c1-23-17-12-13-19-18(14-17)21-20(24-19)25-22(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-23-17-12-13-18-19(14-17)24-20(21-18)25-22(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2*12-16H,2-11H2,1H3.
What are the key properties of N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine?
N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine has a molecular weight of 753.18 g/mol, XLogP of 12.56, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine is sourced from PubChem (CID 157423323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).