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

C22H29N5OS — CID 3221602

IUPAC4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1
InChIInChI=1S/C22H29N5OS/c1-3-28-13-4-8-24-22(29)27-10-5-9-26(11-12-27)21-19(16-23)15-18-7-6-17(2)14-20(18)25-21/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,24,29)
InChIKeyBIZUVHBZYIMYBX-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.23
Rot. Bonds6

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

4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide (PubChem CID 3221602) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide
PubChem CID3221602
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1
InChIInChI=1S/C22H29N5OS/c1-3-28-13-4-8-24-22(29)27-10-5-9-26(11-12-27)21-19(16-23)15-18-7-6-17(2)14-20(18)25-21/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,24,29)
InChIKeyBIZUVHBZYIMYBX-UHFFFAOYSA-N
XLogP3.23
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.23
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-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide (CID 3221602) is 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide is CCOCCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1.
What is the InChIKey of 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is BIZUVHBZYIMYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-3-28-13-4-8-24-22(29)27-10-5-9-26(11-12-27)21-19(16-23)15-18-7-6-17(2)14-20(18)25-21/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,24,29).
What are the key properties of 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide?
4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 411.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3221602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).