5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C17H22N4O2S — CID 110019432

IUPAC5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CN(C)CC(O)C3CC3)s2)cc1
InChIInChI=1S/C17H22N4O2S/c1-11-3-7-13(8-4-11)18-16(23)17-20-19-15(24-17)10-21(2)9-14(22)12-5-6-12/h3-4,7-8,12,14,22H,5-6,9-10H2,1-2H3,(H,18,23)
InChIKeyAMNDJXZYXXZXIY-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.30
Rot. Bonds7

About 5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 110019432) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID110019432
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CN(C)CC(O)C3CC3)s2)cc1
InChIInChI=1S/C17H22N4O2S/c1-11-3-7-13(8-4-11)18-16(23)17-20-19-15(24-17)10-21(2)9-14(22)12-5-6-12/h3-4,7-8,12,14,22H,5-6,9-10H2,1-2H3,(H,18,23)
InChIKeyAMNDJXZYXXZXIY-UHFFFAOYSA-N
XLogP2.30
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144
5-[[(2-bromophenyl)methyl-methylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809365
5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354661
5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809384
N-(4-methylphenyl)-5-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319449
5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353871
5-(1H-imidazol-2-ylmethoxymethyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 75446569
5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810299
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
5-[[(4-cyanophenyl)methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86983847
N-(4-fluorophenyl)-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30705127

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 110019432) is 5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(CN(C)CC(O)C3CC3)s2)cc1.
What is the InChIKey of 5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is AMNDJXZYXXZXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-3-7-13(8-4-11)18-16(23)17-20-19-15(24-17)10-21(2)9-14(22)12-5-6-12/h3-4,7-8,12,14,22H,5-6,9-10H2,1-2H3,(H,18,23).
What are the key properties of 5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 110019432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).