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

C19H26N4O3S — CID 119039914

IUPAC5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CN(CCO)C3CCC(C)C3)s2)cc1
InChIInChI=1S/C19H26N4O3S/c1-13-3-6-15(11-13)23(9-10-24)12-17-21-22-19(27-17)18(25)20-14-4-7-16(26-2)8-5-14/h4-5,7-8,13,15,24H,3,6,9-12H2,1-2H3,(H,20,25)
InChIKeyDSHSBABRMKTSKS-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.78
Rot. Bonds8

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

5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 119039914) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID119039914
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CN(CCO)C3CCC(C)C3)s2)cc1
InChIInChI=1S/C19H26N4O3S/c1-13-3-6-15(11-13)23(9-10-24)12-17-21-22-19(27-17)18(25)20-14-4-7-16(26-2)8-5-14/h4-5,7-8,13,15,24H,3,6,9-12H2,1-2H3,(H,20,25)
InChIKeyDSHSBABRMKTSKS-UHFFFAOYSA-N
XLogP2.78
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 97063562
N-(4-methoxyphenyl)-5-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86966606
5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55840980
N-(4-methoxyphenyl)-5-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55680236
5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320091
5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 43048714
2-[cyclopentyl(2-hydroxyethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 60911412
N-(4-methoxyphenyl)-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55554564
N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 48941287
5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353630
5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37099139

Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 119039914) is 5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CN(CCO)C3CCC(C)C3)s2)cc1.
What is the InChIKey of 5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DSHSBABRMKTSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-13-3-6-15(11-13)23(9-10-24)12-17-21-22-19(27-17)18(25)20-14-4-7-16(26-2)8-5-14/h4-5,7-8,13,15,24H,3,6,9-12H2,1-2H3,(H,20,25).
What are the key properties of 5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 119039914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).