4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide

C24H24FN5OS — CID 16661882

IUPAC4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide
SMILESCCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1
InChIInChI=1S/C24H24FN5OS/c1-2-31-19-8-9-21-17(15-19)14-18(16-26)23(27-21)29-10-5-11-30(13-12-29)24(32)28-22-7-4-3-6-20(22)25/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,28,32)
InChIKeyRQXUPDSAFGWKMO-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.55
Rot. Bonds4

About 4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide

4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide (PubChem CID 16661882) has the molecular formula C24H24FN5OS and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide
PubChem CID16661882
Molecular FormulaC24H24FN5OS
Molecular Weight449.56 g/mol
Exact Mass449.17
IUPAC Name4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide
SMILESCCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1
InChIInChI=1S/C24H24FN5OS/c1-2-31-19-8-9-21-17(15-19)14-18(16-26)23(27-21)29-10-5-11-30(13-12-29)24(32)28-22-7-4-3-6-20(22)25/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,28,32)
InChIKeyRQXUPDSAFGWKMO-UHFFFAOYSA-N
XLogP4.55
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide (CID 16661882) is 4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide is CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1.
What is the InChIKey of 4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is RQXUPDSAFGWKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5OS/c1-2-31-19-8-9-21-17(15-19)14-18(16-26)23(27-21)29-10-5-11-30(13-12-29)24(32)28-22-7-4-3-6-20(22)25/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,28,32).
What are the key properties of 4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide?
4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 449.56 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 16661882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).