3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide

C23H22N4O2S — CID 56585582

IUPAC3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide
SMILESCSc1nc(C2CC2)cc(C(=O)NCCCOc2cccc3cccnc23)c1C#N
InChIInChI=1S/C23H22N4O2S/c1-30-23-18(14-24)17(13-19(27-23)15-8-9-15)22(28)26-11-4-12-29-20-7-2-5-16-6-3-10-25-21(16)20/h2-3,5-7,10,13,15H,4,8-9,11-12H2,1H3,(H,26,28)
InChIKeyDYGMETKWTFOSFH-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.30
Rot. Bonds8

About 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide

3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide (PubChem CID 56585582) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide
PubChem CID56585582
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide
SMILESCSc1nc(C2CC2)cc(C(=O)NCCCOc2cccc3cccnc23)c1C#N
InChIInChI=1S/C23H22N4O2S/c1-30-23-18(14-24)17(13-19(27-23)15-8-9-15)22(28)26-11-4-12-29-20-7-2-5-16-6-3-10-25-21(16)20/h2-3,5-7,10,13,15H,4,8-9,11-12H2,1H3,(H,26,28)
InChIKeyDYGMETKWTFOSFH-UHFFFAOYSA-N
XLogP4.30
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)benzamide
CID 56535021
3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 55679796
3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridine-4-carboxamide
CID 33136416
2,4-difluoro-N-[4-oxo-4-(3-quinolin-8-yloxypropylamino)butyl]benzamide
CID 56585771
2,3,4-trifluoro-N-(2-quinolin-8-yloxyethyl)benzamide
CID 113102253
3-ethoxy-N-(3-quinolin-8-yloxypropyl)benzamide
CID 56534641
4-fluoro-N-[4-oxo-4-(3-quinolin-8-yloxypropylamino)butyl]benzamide
CID 56543399
N-(3-ethoxypropyl)-2-quinolin-8-yloxyacetamide
CID 71408811
4-iodo-N-(3-quinolin-8-yloxypropyl)benzamide
CID 56535258
1-butyl-3-(2-quinolin-8-yloxyethyl)urea
CID 112975943
5-methoxy-2-methyl-N-(2-quinolin-8-yloxyethyl)pyridine-4-carboxamide
CID 146039784
3-(2,4-difluorophenyl)-1-methyl-N-(3-quinolin-8-yloxypropyl)pyrazole-4-carboxamide
CID 86949236

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide?
The IUPAC name of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide (CID 56585582) is 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide.
What is the SMILES notation for 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide?
The canonical SMILES for 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide is CSc1nc(C2CC2)cc(C(=O)NCCCOc2cccc3cccnc23)c1C#N.
What is the InChIKey of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide?
The InChIKey is DYGMETKWTFOSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-30-23-18(14-24)17(13-19(27-23)15-8-9-15)22(28)26-11-4-12-29-20-7-2-5-16-6-3-10-25-21(16)20/h2-3,5-7,10,13,15H,4,8-9,11-12H2,1H3,(H,26,28).
What are the key properties of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide?
3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide is sourced from PubChem (CID 56585582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).