N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide

C20H21N5O2S — CID 46320137

IUPACN-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CCCC(=O)NCc3ccccn3)s2)cc1
InChIInChI=1S/C20H21N5O2S/c1-14-8-10-15(11-9-14)23-19(27)20-25-24-18(28-20)7-4-6-17(26)22-13-16-5-2-3-12-21-16/h2-3,5,8-12H,4,6-7,13H2,1H3,(H,22,26)(H,23,27)
InChIKeyXAMJPQDSGHIKPY-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.13
Rot. Bonds8

About N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320137) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320137
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CCCC(=O)NCc3ccccn3)s2)cc1
InChIInChI=1S/C20H21N5O2S/c1-14-8-10-15(11-9-14)23-19(27)20-25-24-18(28-20)7-4-6-17(26)22-13-16-5-2-3-12-21-16/h2-3,5,8-12H,4,6-7,13H2,1H3,(H,22,26)(H,23,27)
InChIKeyXAMJPQDSGHIKPY-UHFFFAOYSA-N
XLogP3.13
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(furan-2-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320147
5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320303
5-[4-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
5-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320154
5-[4-[2-(5-methyl-1H-indol-3-yl)ethylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50777111
5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320195
5-[4-(benzylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320355
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320349
5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354661
5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354456
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099821

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide (CID 46320137) is N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(CCCC(=O)NCc3ccccn3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XAMJPQDSGHIKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-14-8-10-15(11-9-14)23-19(27)20-25-24-18(28-20)7-4-6-17(26)22-13-16-5-2-3-12-21-16/h2-3,5,8-12H,4,6-7,13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[4-oxo-4-(pyridin-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).