5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H21N5OS — CID 86983847

IUPAC5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(C)Cc3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C21H21N5OS/c1-3-15-8-10-18(11-9-15)23-20(27)21-25-24-19(28-21)14-26(2)13-17-6-4-16(12-22)5-7-17/h4-11H,3,13-14H2,1-2H3,(H,23,27)
InChIKeyJMQAPOIEOPWPAC-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.86
Rot. Bonds7

About 5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 86983847) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID86983847
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(C)Cc3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C21H21N5OS/c1-3-15-8-10-18(11-9-15)23-20(27)21-25-24-19(28-21)14-26(2)13-17-6-4-16(12-22)5-7-17/h4-11H,3,13-14H2,1-2H3,(H,23,27)
InChIKeyJMQAPOIEOPWPAC-UHFFFAOYSA-N
XLogP3.86
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37099139
N-(4-ethylphenyl)-5-[[(2-hydroxy-2-methylpropyl)-propan-2-ylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 71850478
5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46444099
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379
5-[3-(4-ethylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 22579287
5-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36933562
5-[[(2-bromophenyl)methyl-methylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809365
N-(4-fluorophenyl)-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30705127
5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36954188
5-[(dibenzylamino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52560599

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 86983847) is 5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CN(C)Cc3ccc(C#N)cc3)s2)cc1.
What is the InChIKey of 5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JMQAPOIEOPWPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-15-8-10-18(11-9-15)23-20(27)21-25-24-19(28-21)14-26(2)13-17-6-4-16(12-22)5-7-17/h4-11H,3,13-14H2,1-2H3,(H,23,27).
What are the key properties of 5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 86983847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).