N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide

C23H18F2N4OS — CID 509458

IUPACN-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
SMILESO=C(Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1)c1ccc(F)cc1F
InChIInChI=1S/C23H18F2N4OS/c24-17-11-12-18(20(25)13-17)21(30)27-23-29-28-22(31-23)26-14-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,26,28)(H,27,29,30)
InChIKeyPYHBVSBZCQSQAK-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.31
Rot. Bonds7

About N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide

N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide (PubChem CID 509458) has the molecular formula C23H18F2N4OS and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
PubChem CID509458
Molecular FormulaC23H18F2N4OS
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
SMILESO=C(Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1)c1ccc(F)cc1F
InChIInChI=1S/C23H18F2N4OS/c24-17-11-12-18(20(25)13-17)21(30)27-23-29-28-22(31-23)26-14-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,26,28)(H,27,29,30)
InChIKeyPYHBVSBZCQSQAK-UHFFFAOYSA-N
XLogP5.31
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Bcr-abl Inhibitor II
CID 3320547
4-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)benzamide
CID 66739879
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 4573026
N-[5-[(4-fluorobenzyl)-methyl-sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16023027
4-Fluoro-N-(5-{[(4-fluorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)benzamide
CID 16023029
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-4-fluorobenzamide
CID 22518165
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-fluorobenzamide
CID 22518169
2,6-difluoro-N-{5-[({[(4-fluorophenyl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892357
5-(trans-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide dihydrochloride
CID 118304598
3-(trans-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide dihydrochloride
CID 118304660
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 3623360
N-(5-{[(4-Fluorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)-4-methylbenzamide
CID 16023031

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The IUPAC name of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide (CID 509458) is N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide is O=C(Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1)c1ccc(F)cc1F.
What is the InChIKey of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
The InChIKey is PYHBVSBZCQSQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4OS/c24-17-11-12-18(20(25)13-17)21(30)27-23-29-28-22(31-23)26-14-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,26,28)(H,27,29,30).
What are the key properties of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide?
N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide has a molecular weight of 436.49 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 509458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).