2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine

C22H27N5S — CID 3054265

IUPAC2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine
SMILESCc1cc(N/C(=N/C2CCCCC2)Nc2nc(C)c(C)s2)c2ccccc2n1
InChIInChI=1S/C22H27N5S/c1-14-13-20(18-11-7-8-12-19(18)23-14)26-21(25-17-9-5-4-6-10-17)27-22-24-15(2)16(3)28-22/h7-8,11-13,17H,4-6,9-10H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyVRDSDSOADAUDMD-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.83
Rot. Bonds3

About 2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine

2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine (PubChem CID 3054265) has the molecular formula C22H27N5S and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine.

Molecular Properties

Compound Name2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine
PubChem CID3054265
Molecular FormulaC22H27N5S
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine
SMILESCc1cc(N/C(=N/C2CCCCC2)Nc2nc(C)c(C)s2)c2ccccc2n1
InChIInChI=1S/C22H27N5S/c1-14-13-20(18-11-7-8-12-19(18)23-14)26-21(25-17-9-5-4-6-10-17)27-22-24-15(2)16(3)28-22/h7-8,11-13,17H,4-6,9-10H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyVRDSDSOADAUDMD-UHFFFAOYSA-N
XLogP5.83
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.83
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine?
The IUPAC name of 2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine (CID 3054265) is 2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine.
What is the SMILES notation for 2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine?
The canonical SMILES for 2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine is Cc1cc(N/C(=N/C2CCCCC2)Nc2nc(C)c(C)s2)c2ccccc2n1.
What is the InChIKey of 2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine?
The InChIKey is VRDSDSOADAUDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S/c1-14-13-20(18-11-7-8-12-19(18)23-14)26-21(25-17-9-5-4-6-10-17)27-22-24-15(2)16(3)28-22/h7-8,11-13,17H,4-6,9-10H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of 2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine?
2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine has a molecular weight of 393.56 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine is sourced from PubChem (CID 3054265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).