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

C21H27N5OS — CID 3221582

IUPAC4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
SMILESCOCCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1
InChIInChI=1S/C21H27N5OS/c1-16-5-6-17-14-18(15-22)20(24-19(17)13-16)25-8-4-9-26(11-10-25)21(28)23-7-3-12-27-2/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,23,28)
InChIKeyKWVSMQKJLWHKMV-UHFFFAOYSA-N
MW397.55 g/mol
LogP2.84
Rot. Bonds5

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

4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide (PubChem CID 3221582) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
PubChem CID3221582
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide
SMILESCOCCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1
InChIInChI=1S/C21H27N5OS/c1-16-5-6-17-14-18(15-22)20(24-19(17)13-16)25-8-4-9-26(11-10-25)21(28)23-7-3-12-27-2/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,23,28)
InChIKeyKWVSMQKJLWHKMV-UHFFFAOYSA-N
XLogP2.84
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.84
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-methoxypropyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide (CID 3221582) is 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide is COCCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1.
What is the InChIKey of 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is KWVSMQKJLWHKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-16-5-6-17-14-18(15-22)20(24-19(17)13-16)25-8-4-9-26(11-10-25)21(28)23-7-3-12-27-2/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,23,28).
What are the key properties of 4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide?
4-(3-cyano-7-methylquinolin-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 397.55 g/mol, XLogP of 2.84, 5 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-methoxypropyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3221582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).