4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide

C23H31N5OS — CID 3221605

IUPAC4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1
InChIInChI=1S/C23H31N5OS/c1-4-29-12-5-7-25-23(30)28-9-6-8-27(10-11-28)22-20(16-24)15-19-13-17(2)18(3)14-21(19)26-22/h13-15H,4-12H2,1-3H3,(H,25,30)
InChIKeyXTAZKLRWQPNOIH-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.54
Rot. Bonds6

About 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide

4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide (PubChem CID 3221605) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide
PubChem CID3221605
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Name4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1
InChIInChI=1S/C23H31N5OS/c1-4-29-12-5-7-25-23(30)28-9-6-8-27(10-11-28)22-20(16-24)15-19-13-17(2)18(3)14-21(19)26-22/h13-15H,4-12H2,1-3H3,(H,25,30)
InChIKeyXTAZKLRWQPNOIH-UHFFFAOYSA-N
XLogP3.54
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide (CID 3221605) is 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide is CCOCCCNC(=S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1.
What is the InChIKey of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is XTAZKLRWQPNOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-4-29-12-5-7-25-23(30)28-9-6-8-27(10-11-28)22-20(16-24)15-19-13-17(2)18(3)14-21(19)26-22/h13-15H,4-12H2,1-3H3,(H,25,30).
What are the key properties of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide?
4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 425.60 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3221605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).