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

C22H23FN4O3S — CID 34983290

IUPAC5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(OC)c(CN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)C2CC2)c1
InChIInChI=1S/C22H23FN4O3S/c1-29-18-9-10-19(30-2)14(11-18)12-27(17-7-8-17)13-20-25-26-22(31-20)21(28)24-16-5-3-15(23)4-6-16/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,24,28)
InChIKeyJQYOTDQNTRANDX-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.11
Rot. Bonds9

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

5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 34983290) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID34983290
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(OC)c(CN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)C2CC2)c1
InChIInChI=1S/C22H23FN4O3S/c1-29-18-9-10-19(30-2)14(11-18)12-27(17-7-8-17)13-20-25-26-22(31-20)21(28)24-16-5-3-15(23)4-6-16/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,24,28)
InChIKeyJQYOTDQNTRANDX-UHFFFAOYSA-N
XLogP4.11
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55840980
5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776602
N-(4-fluorophenyl)-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30705127
5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099787
5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 119039914
5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 43048714
N-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 43052579
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 34978448
5-[1-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375769
5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36583151
N-(4-methoxyphenyl)-5-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55680236
5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 60524410

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 34983290) is 5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(OC)c(CN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)C2CC2)c1.
What is the InChIKey of 5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JQYOTDQNTRANDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-29-18-9-10-19(30-2)14(11-18)12-27(17-7-8-17)13-20-25-26-22(31-20)21(28)24-16-5-3-15(23)4-6-16/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,24,28).
What are the key properties of 5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 34983290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).