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

C20H18F2N4OS — CID 30776602

IUPAC5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CN(Cc2ccccc2F)C2CC2)s1
InChIInChI=1S/C20H18F2N4OS/c21-14-5-7-15(8-6-14)23-19(27)20-25-24-18(28-20)12-26(16-9-10-16)11-13-3-1-2-4-17(13)22/h1-8,16H,9-12H2,(H,23,27)
InChIKeyRABGZVLOZUAXSM-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.23
Rot. Bonds7

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

5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30776602) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID30776602
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CN(Cc2ccccc2F)C2CC2)s1
InChIInChI=1S/C20H18F2N4OS/c21-14-5-7-15(8-6-14)23-19(27)20-25-24-18(28-20)12-26(16-9-10-16)11-13-3-1-2-4-17(13)22/h1-8,16H,9-12H2,(H,23,27)
InChIKeyRABGZVLOZUAXSM-UHFFFAOYSA-N
XLogP4.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 34983290
5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55840980
5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 97083604
5-[(dibenzylamino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52560599
N-(4-fluorophenyl)-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30705127
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 60524410
N-(4-fluorophenyl)-5-[[(2-fluorophenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100251
5-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354612
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
5-[[2-(cyclopentylamino)-2-oxoethoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319914

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 30776602) is 5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(CN(Cc2ccccc2F)C2CC2)s1.
What is the InChIKey of 5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RABGZVLOZUAXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c21-14-5-7-15(8-6-14)23-19(27)20-25-24-18(28-20)12-26(16-9-10-16)11-13-3-1-2-4-17(13)22/h1-8,16H,9-12H2,(H,23,27).
What are the key properties of 5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30776602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).