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

C21H27FN4OS — CID 55840392

IUPAC5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC1CCC(N(Cc2nnc(C(=O)NCc3ccc(F)cc3)s2)C2CC2)CC1
InChIInChI=1S/C21H27FN4OS/c1-14-2-8-17(9-3-14)26(18-10-11-18)13-19-24-25-21(28-19)20(27)23-12-15-4-6-16(22)7-5-15/h4-7,14,17-18H,2-3,8-13H2,1H3,(H,23,27)
InChIKeyJCWFEUDYTGSRMD-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.15
Rot. Bonds7

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

5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55840392) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is 5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID55840392
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC Name5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC1CCC(N(Cc2nnc(C(=O)NCc3ccc(F)cc3)s2)C2CC2)CC1
InChIInChI=1S/C21H27FN4OS/c1-14-2-8-17(9-3-14)26(18-10-11-18)13-19-24-25-21(28-19)20(27)23-12-15-4-6-16(22)7-5-15/h4-7,14,17-18H,2-3,8-13H2,1H3,(H,23,27)
InChIKeyJCWFEUDYTGSRMD-UHFFFAOYSA-N
XLogP4.15
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[cyclopropyl(methyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30891887
N-[(4-fluorophenyl)methyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 110899163
5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 60524411
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
5-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86927881
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
N-[(4-fluorophenyl)methyl]-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55591818
N-[(4-fluorophenyl)methyl]-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42891438
5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 97189418
5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34212874
2-N-(4-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353728
N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861785

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 55840392) is 5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CC1CCC(N(Cc2nnc(C(=O)NCc3ccc(F)cc3)s2)C2CC2)CC1.
What is the InChIKey of 5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JCWFEUDYTGSRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-14-2-8-17(9-3-14)26(18-10-11-18)13-19-24-25-21(28-19)20(27)23-12-15-4-6-16(22)7-5-15/h4-7,14,17-18H,2-3,8-13H2,1H3,(H,23,27).
What are the key properties of 5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55840392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).