3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C19H22FN5S — CID 133368413

IUPAC3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3cc(C)nc4ccc(F)cc34)CC2)n1
InChIInChI=1S/C19H22FN5S/c1-3-18-22-19(26-23-18)25-8-4-7-24(9-10-25)17-11-13(2)21-16-6-5-14(20)12-15(16)17/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyWFNAUSIEXRLZDZ-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.81
Rot. Bonds3

About 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 133368413) has the molecular formula C19H22FN5S and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID133368413
Molecular FormulaC19H22FN5S
Molecular Weight371.49 g/mol
Exact Mass371.16
IUPAC Name3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3cc(C)nc4ccc(F)cc34)CC2)n1
InChIInChI=1S/C19H22FN5S/c1-3-18-22-19(26-23-18)25-8-4-7-24(9-10-25)17-11-13(2)21-16-6-5-14(20)12-15(16)17/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyWFNAUSIEXRLZDZ-UHFFFAOYSA-N
XLogP3.81
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole with MolForge

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Related Compounds

5-[4-(6-fluoro-2-methylquinolin-4-yl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133368174
4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
CID 133334912
6-fluoro-2-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline
CID 133458892
6-fluoro-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]quinoline
CID 133368681
3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133334887
5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133334716
6-fluoro-2-methyl-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]quinoline
CID 133368472
6-fluoro-2-methyl-4-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline
CID 133388694
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 133333010
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133492053
3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133334832
5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133368334

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 133368413) is 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCCN(c3cc(C)nc4ccc(F)cc34)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is WFNAUSIEXRLZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5S/c1-3-18-22-19(26-23-18)25-8-4-7-24(9-10-25)17-11-13(2)21-16-6-5-14(20)12-15(16)17/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 371.49 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133368413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).