4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile

C19H20N6S — CID 133334912

IUPAC4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
SMILESCCc1nsc(N2CCCN(c3cc(C#N)nc4ccccc34)CC2)n1
InChIInChI=1S/C19H20N6S/c1-2-18-22-19(26-23-18)25-9-5-8-24(10-11-25)17-12-14(13-20)21-16-7-4-3-6-15(16)17/h3-4,6-7,12H,2,5,8-11H2,1H3
InChIKeyFRTRTRQILKICTC-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.24
Rot. Bonds3

About 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile

4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile (PubChem CID 133334912) has the molecular formula C19H20N6S and a molecular weight of 364.48 g/mol. Its IUPAC name is 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
PubChem CID133334912
Molecular FormulaC19H20N6S
Molecular Weight364.48 g/mol
Exact Mass364.15
IUPAC Name4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
SMILESCCc1nsc(N2CCCN(c3cc(C#N)nc4ccccc34)CC2)n1
InChIInChI=1S/C19H20N6S/c1-2-18-22-19(26-23-18)25-9-5-8-24(10-11-25)17-12-14(13-20)21-16-7-4-3-6-15(16)17/h3-4,6-7,12H,2,5,8-11H2,1H3
InChIKeyFRTRTRQILKICTC-UHFFFAOYSA-N
XLogP3.24
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile with MolForge

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Related Compounds

3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 133334910
3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133368413
2-[4-(2-cyanoquinolin-4-yl)piperazin-1-yl]-N-ethylacetamide
CID 133316675
4-[4-(2-methoxyacetyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133317978
4-(3-cyclobutylpiperidin-1-yl)quinoline-2-carbonitrile
CID 166333218
4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
CID 133306230
4-[4-(2-methoxyethoxy)piperidin-1-yl]quinoline-2-carbonitrile
CID 133448513
4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133387064
(2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile
CID 124844080
ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate
CID 133334798
(2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile
CID 99106721
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile
CID 133322880

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile?
The IUPAC name of 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile (CID 133334912) is 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile?
The canonical SMILES for 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile is CCc1nsc(N2CCCN(c3cc(C#N)nc4ccccc34)CC2)n1.
What is the InChIKey of 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile?
The InChIKey is FRTRTRQILKICTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S/c1-2-18-22-19(26-23-18)25-9-5-8-24(10-11-25)17-12-14(13-20)21-16-7-4-3-6-15(16)17/h3-4,6-7,12H,2,5,8-11H2,1H3.
What are the key properties of 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile?
4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile has a molecular weight of 364.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile is sourced from PubChem (CID 133334912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).