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

C20H22ClN5S — CID 53470985

IUPAC2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine
SMILESCc1nc2ccccc2c(/N=C(\N)N(c2nccs2)C2CCCCC2)c1Cl
InChIInChI=1S/C20H22ClN5S/c1-13-17(21)18(15-9-5-6-10-16(15)24-13)25-19(22)26(20-23-11-12-27-20)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8H2,1H3,(H2,22,24,25)
InChIKeyJKOASHOBDUEAAB-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.44
Rot. Bonds3

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

2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine (PubChem CID 53470985) has the molecular formula C20H22ClN5S and a molecular weight of 399.95 g/mol. Its IUPAC name is 2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine.

Molecular Properties

Compound Name2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine
PubChem CID53470985
Molecular FormulaC20H22ClN5S
Molecular Weight399.95 g/mol
Exact Mass399.13
IUPAC Name2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine
SMILESCc1nc2ccccc2c(/N=C(\N)N(c2nccs2)C2CCCCC2)c1Cl
InChIInChI=1S/C20H22ClN5S/c1-13-17(21)18(15-9-5-6-10-16(15)24-13)25-19(22)26(20-23-11-12-27-20)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8H2,1H3,(H2,22,24,25)
InChIKeyJKOASHOBDUEAAB-UHFFFAOYSA-N
XLogP5.44
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.44
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine?
The IUPAC name of 2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine (CID 53470985) is 2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine.
What is the SMILES notation for 2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine?
The canonical SMILES for 2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine is Cc1nc2ccccc2c(/N=C(\N)N(c2nccs2)C2CCCCC2)c1Cl.
What is the InChIKey of 2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine?
The InChIKey is JKOASHOBDUEAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5S/c1-13-17(21)18(15-9-5-6-10-16(15)24-13)25-19(22)26(20-23-11-12-27-20)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8H2,1H3,(H2,22,24,25).
What are the key properties of 2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine?
2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine has a molecular weight of 399.95 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylquinolin-4-yl)-1-cyclohexyl-1-(1,3-thiazol-2-yl)guanidine is sourced from PubChem (CID 53470985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).