5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C20H20N4O2S — CID 46354456

IUPAC5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(CNC(=O)CCc2nnc(C(=O)Nc3ccccc3)s2)c1
InChIInChI=1S/C20H20N4O2S/c1-14-6-5-7-15(12-14)13-21-17(25)10-11-18-23-24-20(27-18)19(26)22-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H,21,25)(H,22,26)
InChIKeyDCNOMDCJGKPWMO-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.35
Rot. Bonds7

About 5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354456) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354456
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(CNC(=O)CCc2nnc(C(=O)Nc3ccccc3)s2)c1
InChIInChI=1S/C20H20N4O2S/c1-14-6-5-7-15(12-14)13-21-17(25)10-11-18-23-24-20(27-18)19(26)22-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H,21,25)(H,22,26)
InChIKeyDCNOMDCJGKPWMO-UHFFFAOYSA-N
XLogP3.35
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320303
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320349
5-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 46378890
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
5-[4-(benzylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320355
N-(4-methoxyphenyl)-5-[3-oxo-3-(2-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354578
N-(3-chlorophenyl)-5-[3-[(5-methylfuran-2-yl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354725
5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320353
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320405
N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354761
N-(3-fluorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099884

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46354456) is 5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(CNC(=O)CCc2nnc(C(=O)Nc3ccccc3)s2)c1.
What is the InChIKey of 5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DCNOMDCJGKPWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-14-6-5-7-15(12-14)13-21-17(25)10-11-18-23-24-20(27-18)19(26)22-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H,21,25)(H,22,26).
What are the key properties of 5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).