5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole

C18H19ClFN5S — CID 133334716

IUPAC5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3ccc4c(Cl)ccnc4c3F)CC2)n1
InChIInChI=1S/C18H19ClFN5S/c1-2-15-22-18(26-23-15)25-9-3-8-24(10-11-25)14-5-4-12-13(19)6-7-21-17(12)16(14)20/h4-7H,2-3,8-11H2,1H3
InChIKeyNNIQSSVCNQXURR-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.16
Rot. Bonds3

About 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole

5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole (PubChem CID 133334716) has the molecular formula C18H19ClFN5S and a molecular weight of 391.90 g/mol. Its IUPAC name is 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
PubChem CID133334716
Molecular FormulaC18H19ClFN5S
Molecular Weight391.90 g/mol
Exact Mass391.10
IUPAC Name5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3ccc4c(Cl)ccnc4c3F)CC2)n1
InChIInChI=1S/C18H19ClFN5S/c1-2-15-22-18(26-23-15)25-9-3-8-24(10-11-25)14-5-4-12-13(19)6-7-21-17(12)16(14)20/h4-7H,2-3,8-11H2,1H3
InChIKeyNNIQSSVCNQXURR-UHFFFAOYSA-N
XLogP4.16
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole with MolForge

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Related Compounds

1-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 133355092
4-chloro-8-fluoro-7-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]quinoline
CID 133299214
4-chloro-7-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-8-fluoroquinoline
CID 133304273
3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133334887
3-ethyl-5-[4-(6-fluoro-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133368413
2-(4-chloro-8-fluoroquinolin-7-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305703
5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133334786
3-ethyl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-thiadiazole
CID 133358660
3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133334832
4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
CID 133334912
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pyridine-3-sulfonamide
CID 133334856
1-[1-(4-chloro-8-fluoroquinolin-7-yl)piperidin-4-yl]imidazolidin-2-one
CID 133297883

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole (CID 133334716) is 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole is CCc1nsc(N2CCCN(c3ccc4c(Cl)ccnc4c3F)CC2)n1.
What is the InChIKey of 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
The InChIKey is NNIQSSVCNQXURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5S/c1-2-15-22-18(26-23-15)25-9-3-8-24(10-11-25)14-5-4-12-13(19)6-7-21-17(12)16(14)20/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole?
5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole has a molecular weight of 391.90 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloro-8-fluoroquinolin-7-yl)-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 133334716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).