3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole

C20H20ClFN4O2S — CID 43949763

IUPAC3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole
SMILESCOc1ccc(N2CCN(c3nsnc3OCc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C20H20ClFN4O2S/c1-27-15-7-5-14(6-8-15)25-9-11-26(12-10-25)19-20(24-29-23-19)28-13-16-17(21)3-2-4-18(16)22/h2-8H,9-13H2,1H3
InChIKeyDRSAQDRVFFNCRR-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.24
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole

3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole (PubChem CID 43949763) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole
PubChem CID43949763
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC Name3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole
SMILESCOc1ccc(N2CCN(c3nsnc3OCc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C20H20ClFN4O2S/c1-27-15-7-5-14(6-8-15)25-9-11-26(12-10-25)19-20(24-29-23-19)28-13-16-17(21)3-2-4-18(16)22/h2-8H,9-13H2,1H3
InChIKeyDRSAQDRVFFNCRR-UHFFFAOYSA-N
XLogP4.24
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-ethylpiperazin-1-yl)-1,2,5-thiadiazole
CID 43949858
3-[(2-chloro-6-fluorophenyl)methoxy]-4-(2-ethylpiperidin-1-yl)-1,2,5-thiadiazole
CID 43949668
2-[(2-chloro-6-fluorophenyl)methoxy]-6-methoxy-4-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one
CID 110167909
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46807626
2-bromo-1-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzene
CID 104707422
3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole
CID 43808214
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126014173
2-(bromomethyl)-1-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzene
CID 63535348
7-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-2-ol
CID 63549722
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799257

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole (CID 43949763) is 3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole is COc1ccc(N2CCN(c3nsnc3OCc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole?
The InChIKey is DRSAQDRVFFNCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-27-15-7-5-14(6-8-15)25-9-11-26(12-10-25)19-20(24-29-23-19)28-13-16-17(21)3-2-4-18(16)22/h2-8H,9-13H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole?
3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole has a molecular weight of 434.92 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methoxy]-4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole is sourced from PubChem (CID 43949763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).