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

C23H26N4O2S — CID 55840980

IUPAC5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(Cc3ccccc3OC)C3CC3)s2)cc1
InChIInChI=1S/C23H26N4O2S/c1-3-16-8-10-18(11-9-16)24-22(28)23-26-25-21(30-23)15-27(19-12-13-19)14-17-6-4-5-7-20(17)29-2/h4-11,19H,3,12-15H2,1-2H3,(H,24,28)
InChIKeyMFXMXTYEQFSEIN-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.53
Rot. Bonds9

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

5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55840980) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID55840980
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(Cc3ccccc3OC)C3CC3)s2)cc1
InChIInChI=1S/C23H26N4O2S/c1-3-16-8-10-18(11-9-16)24-22(28)23-26-25-21(30-23)15-27(19-12-13-19)14-17-6-4-5-7-20(17)29-2/h4-11,19H,3,12-15H2,1-2H3,(H,24,28)
InChIKeyMFXMXTYEQFSEIN-UHFFFAOYSA-N
XLogP4.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-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-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 75397280
5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46444099
5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37066149
5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 119039914
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581
5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37099139
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 97063562

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 55840980) is 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CN(Cc3ccccc3OC)C3CC3)s2)cc1.
What is the InChIKey of 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MFXMXTYEQFSEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-3-16-8-10-18(11-9-16)24-22(28)23-26-25-21(30-23)15-27(19-12-13-19)14-17-6-4-5-7-20(17)29-2/h4-11,19H,3,12-15H2,1-2H3,(H,24,28).
What are the key properties of 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55840980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).