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

C22H29N5OS — CID 3221587

IUPAC4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
SMILESCOCCCNC(=S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1
InChIInChI=1S/C22H29N5OS/c1-16-12-18-14-19(15-23)21(25-20(18)13-17(16)2)26-7-5-8-27(10-9-26)22(29)24-6-4-11-28-3/h12-14H,4-11H2,1-3H3,(H,24,29)
InChIKeyMXFNMLAFABVBKZ-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.15
Rot. Bonds5

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

4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide (PubChem CID 3221587) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
PubChem CID3221587
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
SMILESCOCCCNC(=S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1
InChIInChI=1S/C22H29N5OS/c1-16-12-18-14-19(15-23)21(25-20(18)13-17(16)2)26-7-5-8-27(10-9-26)22(29)24-6-4-11-28-3/h12-14H,4-11H2,1-3H3,(H,24,29)
InChIKeyMXFNMLAFABVBKZ-UHFFFAOYSA-N
XLogP3.15
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.15
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-methoxypropyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide (CID 3221587) is 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide is COCCCNC(=S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1.
What is the InChIKey of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is MXFNMLAFABVBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-16-12-18-14-19(15-23)21(25-20(18)13-17(16)2)26-7-5-8-27(10-9-26)22(29)24-6-4-11-28-3/h12-14H,4-11H2,1-3H3,(H,24,29).
What are the key properties of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide?
4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 411.58 g/mol, XLogP of 3.15, 5 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-methoxypropyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3221587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).