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

C20H22N4O3S — CID 75397280

IUPAC5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccccc1CN(CCO)Cc1nnc(C(=O)Nc2ccccc2)s1
InChIInChI=1S/C20H22N4O3S/c1-27-17-10-6-5-7-15(17)13-24(11-12-25)14-18-22-23-20(28-18)19(26)21-16-8-3-2-4-9-16/h2-10,25H,11-14H2,1H3,(H,21,26)
InChIKeyOWXUHCDPCUMISD-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.79
Rot. Bonds9

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

5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 75397280) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID75397280
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccccc1CN(CCO)Cc1nnc(C(=O)Nc2ccccc2)s1
InChIInChI=1S/C20H22N4O3S/c1-27-17-10-6-5-7-15(17)13-24(11-12-25)14-18-22-23-20(28-18)19(26)21-16-8-3-2-4-9-16/h2-10,25H,11-14H2,1H3,(H,21,26)
InChIKeyOWXUHCDPCUMISD-UHFFFAOYSA-N
XLogP2.79
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30705127
5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55840980
5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37099139
5-[[(2-bromophenyl)methyl-methylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809365
5-[3-(2-methoxyanilino)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354505
2-[(2-anilino-2-oxoethyl)-[(2-methoxyphenyl)methyl]amino]-N-phenylacetamide
CID 4260439
5-[(dibenzylamino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52560599
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581
5-[[benzyl(ethyl)amino]methyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 18124244
N-(4-fluorophenyl)-5-[[2-[(2-methoxyphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319931
5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100165
5-N-[(2,5-dimethoxyphenyl)methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353994

Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 75397280) is 5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is COc1ccccc1CN(CCO)Cc1nnc(C(=O)Nc2ccccc2)s1.
What is the InChIKey of 5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OWXUHCDPCUMISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-27-17-10-6-5-7-15(17)13-24(11-12-25)14-18-22-23-20(28-18)19(26)21-16-8-3-2-4-9-16/h2-10,25H,11-14H2,1H3,(H,21,26).
What are the key properties of 5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 75397280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).