2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine

C24H25N5S — CID 57353009

IUPAC2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine
SMILESCc1cc(N(C(N)=Nc2nc3ccccc3s2)C2CCCCC2)c2ccccc2n1
InChIInChI=1S/C24H25N5S/c1-16-15-21(18-11-5-6-12-19(18)26-16)29(17-9-3-2-4-10-17)23(25)28-24-27-20-13-7-8-14-22(20)30-24/h5-8,11-15,17H,2-4,9-10H2,1H3,(H2,25,27,28)
InChIKeyCAPGYMDBFHGEHY-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.94
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine

2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine (PubChem CID 57353009) has the molecular formula C24H25N5S and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine
PubChem CID57353009
Molecular FormulaC24H25N5S
Molecular Weight415.57 g/mol
Exact Mass415.18
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine
SMILESCc1cc(N(C(N)=Nc2nc3ccccc3s2)C2CCCCC2)c2ccccc2n1
InChIInChI=1S/C24H25N5S/c1-16-15-21(18-11-5-6-12-19(18)26-16)29(17-9-3-2-4-10-17)23(25)28-24-27-20-13-7-8-14-22(20)30-24/h5-8,11-15,17H,2-4,9-10H2,1H3,(H2,25,27,28)
InChIKeyCAPGYMDBFHGEHY-UHFFFAOYSA-N
XLogP5.94
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine
CID 57353010
N'-(2-methylquinolin-4-yl)cyclohexanecarboximidamide
CID 3018069
2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine
CID 53470985
2-[cyclopropyl-(2-methylquinolin-4-yl)amino]acetic acid
CID 54945667
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide
CID 158774476
2-[methyl-(2-methylquinolin-4-yl)amino]ethanol
CID 60716400
N-(2-aminocyclohexyl)-2-methylquinoline-4-carboxamide
CID 61038363
2-[1,3-benzothiazol-2-yl(cyclopentyl)amino]acetic acid
CID 60838670
N,2-dimethyl-N-(1-methylpyrrolidin-3-yl)quinolin-4-amine
CID 174963727
2-cyclododecyl-4-methylquinoline
CID 10566873
2-cyclohexyl-4-methylquinoline
CID 175925044

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine (CID 57353009) is 2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine is Cc1cc(N(C(N)=Nc2nc3ccccc3s2)C2CCCCC2)c2ccccc2n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine?
The InChIKey is CAPGYMDBFHGEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5S/c1-16-15-21(18-11-5-6-12-19(18)26-16)29(17-9-3-2-4-10-17)23(25)28-24-27-20-13-7-8-14-22(20)30-24/h5-8,11-15,17H,2-4,9-10H2,1H3,(H2,25,27,28).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine?
2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine has a molecular weight of 415.57 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine is sourced from PubChem (CID 57353009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).