N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

C21H20F2N4OS — CID 55591818

IUPACN-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CN2CCCC2c2ccc(F)cc2)s1
InChIInChI=1S/C21H20F2N4OS/c22-16-7-3-14(4-8-16)12-24-20(28)21-26-25-19(29-21)13-27-11-1-2-18(27)15-5-9-17(23)10-6-15/h3-10,18H,1-2,11-13H2,(H,24,28)
InChIKeyRCPYVEMBNCESCV-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.08
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55591818) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID55591818
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CN2CCCC2c2ccc(F)cc2)s1
InChIInChI=1S/C21H20F2N4OS/c22-16-7-3-14(4-8-16)12-24-20(28)21-26-25-19(29-21)13-27-11-1-2-18(27)15-5-9-17(23)10-6-15/h3-10,18H,1-2,11-13H2,(H,24,28)
InChIKeyRCPYVEMBNCESCV-UHFFFAOYSA-N
XLogP4.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 43052579
5-[[cyclopropyl(methyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30891887
N-[(4-fluorophenyl)methyl]-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42891438
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55598525
5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30871693
N-[(4-fluorophenyl)methyl]-5-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30869666
N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 18137854
N-[(4-fluorophenyl)methyl]-5-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33361378
5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55840392
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 41456048
5-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30869550

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 55591818) is N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(CN2CCCC2c2ccc(F)cc2)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RCPYVEMBNCESCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c22-16-7-3-14(4-8-16)12-24-20(28)21-26-25-19(29-21)13-27-11-1-2-18(27)15-5-9-17(23)10-6-15/h3-10,18H,1-2,11-13H2,(H,24,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55591818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).