3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide

C22H22Cl2FN5OS — CID 4030701

IUPAC3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2FN5OS/c23-18-6-3-16(14-19(18)24)21(31)26-7-8-29-9-11-30(12-10-29)22-27-20(28-32-22)13-15-1-4-17(25)5-2-15/h1-6,14H,7-13H2,(H,26,31)
InChIKeyYQTIZTXXBCPRRD-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.13
Rot. Bonds7

About 3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide

3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide (PubChem CID 4030701) has the molecular formula C22H22Cl2FN5OS and a molecular weight of 494.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
PubChem CID4030701
Molecular FormulaC22H22Cl2FN5OS
Molecular Weight494.42 g/mol
Exact Mass493.09
IUPAC Name3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2FN5OS/c23-18-6-3-16(14-19(18)24)21(31)26-7-8-29-9-11-30(12-10-29)22-27-20(28-32-22)13-15-1-4-17(25)5-2-15/h1-6,14H,7-13H2,(H,26,31)
InChIKeyYQTIZTXXBCPRRD-UHFFFAOYSA-N
XLogP4.13
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 5005153
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 5033788
N-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-fluorobenzamide
CID 3935869
4-fluoro-N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 4301668
1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 3943604
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]naphthalene-1-carboxamide
CID 3926897
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide
CID 4046372
2-chloro-N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 3341589
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3945231
1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea
CID 3886230
1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4666325
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]hexanamide
CID 5196028

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide (CID 4030701) is 3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide is O=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?
The InChIKey is YQTIZTXXBCPRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5OS/c23-18-6-3-16(14-19(18)24)21(31)26-7-8-29-9-11-30(12-10-29)22-27-20(28-32-22)13-15-1-4-17(25)5-2-15/h1-6,14H,7-13H2,(H,26,31).
What are the key properties of 3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?
3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 494.42 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 4030701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).