4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide

C25H27N5OS — CID 1451623

IUPAC4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)cc1
InChIInChI=1S/C25H27N5OS/c1-17-13-18(2)22-15-19(16-26)24(28-23(22)14-17)29-9-4-10-30(12-11-29)25(32)27-20-5-7-21(31-3)8-6-20/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,32)
InChIKeyOIZIYRLIALCZAZ-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.64
Rot. Bonds3

About 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide

4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide (PubChem CID 1451623) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide
PubChem CID1451623
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)cc1
InChIInChI=1S/C25H27N5OS/c1-17-13-18(2)22-15-19(16-26)24(28-23(22)14-17)29-9-4-10-30(12-11-29)25(32)27-20-5-7-21(31-3)8-6-20/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,32)
InChIKeyOIZIYRLIALCZAZ-UHFFFAOYSA-N
XLogP4.64
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide with MolForge

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Related Compounds

4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 59807232
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile
CID 46904958
4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide
CID 7390320
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8658135
4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide
CID 46251263
4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide
CID 43815109
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane
CID 157185134
N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide
CID 5302543
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2460838
2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 1450272
2-[4-(2-cyclopentylpropanoyl)piperazin-1-yl]-6-methoxyquinoline-3-carbonitrile
CID 110354893

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide (CID 1451623) is 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide is COc1ccc(NC(=S)N2CCCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)cc1.
What is the InChIKey of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is OIZIYRLIALCZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-17-13-18(2)22-15-19(16-26)24(28-23(22)14-17)29-9-4-10-30(12-11-29)25(32)27-20-5-7-21(31-3)8-6-20/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,32).
What are the key properties of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide?
4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 445.59 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 1451623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).