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

C23H20N4OS — CID 112809355

IUPAC5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(CNC(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C23H20N4OS/c28-22(25-19-14-8-3-9-15-19)23-27-26-20(29-23)16-24-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,21,24H,16H2,(H,25,28)
InChIKeySAIJCYVEDKMOOL-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.67
Rot. Bonds7

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

5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 112809355) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID112809355
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(CNC(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C23H20N4OS/c28-22(25-19-14-8-3-9-15-19)23-27-26-20(29-23)16-24-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,21,24H,16H2,(H,25,28)
InChIKeySAIJCYVEDKMOOL-UHFFFAOYSA-N
XLogP4.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100149
ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate
CID 95081950
5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320299
5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100358
N-(4-chlorophenyl)-5-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 40873592
N-(4-chlorophenyl)-5-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 40873599
5-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100155
N-(3-fluorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099884
5-(2-methylpropyl)-N-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871077
5-[[(5-chloro-2-methylphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100148
5-[4-(butan-2-ylamino)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320280
5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92868180

Frequently Asked Questions

What is the IUPAC name of 5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 112809355) is 5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nnc(CNC(c2ccccc2)c2ccccc2)s1.
What is the InChIKey of 5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SAIJCYVEDKMOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c28-22(25-19-14-8-3-9-15-19)23-27-26-20(29-23)16-24-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,21,24H,16H2,(H,25,28).
What are the key properties of 5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 400.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 112809355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).