N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide

C30H25N3O2S — CID 4986120

IUPACN-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
SMILESCc1ccc(Cc2nsc(Oc3ccc(C(=O)NC(c4ccccc4)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C30H25N3O2S/c1-21-12-14-22(15-13-21)20-27-31-30(36-33-27)35-26-18-16-25(17-19-26)29(34)32-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-19,28H,20H2,1H3,(H,32,34)
InChIKeyIORQKNJDBVHVBO-UHFFFAOYSA-N
MW491.62 g/mol
LogP6.75
Rot. Bonds8

About N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide

N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide (PubChem CID 4986120) has the molecular formula C30H25N3O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide.

Molecular Properties

Compound NameN-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
PubChem CID4986120
Molecular FormulaC30H25N3O2S
Molecular Weight491.62 g/mol
Exact Mass491.17
IUPAC NameN-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
SMILESCc1ccc(Cc2nsc(Oc3ccc(C(=O)NC(c4ccccc4)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C30H25N3O2S/c1-21-12-14-22(15-13-21)20-27-31-30(36-33-27)35-26-18-16-25(17-19-26)29(34)32-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-19,28H,20H2,1H3,(H,32,34)
InChIKeyIORQKNJDBVHVBO-UHFFFAOYSA-N
XLogP6.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 5097406
N-benzhydryl-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxybenzamide
CID 3610987
(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 5224962
N-benzhydryl-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 3259414
N-[(2R)-3-methylbutan-2-yl]-2-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 7238447
4-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 26174053
N-(3,4-dimethylphenyl)-2-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 3381077
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide
CID 7418854
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93003100
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxy-N-(4-methylphenyl)benzamide
CID 5193138
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-(3,3-diphenylpropyl)-4-methylbenzamide
CID 42665067

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide?
The IUPAC name of N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide (CID 4986120) is N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide.
What is the SMILES notation for N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide?
The canonical SMILES for N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide is Cc1ccc(Cc2nsc(Oc3ccc(C(=O)NC(c4ccccc4)c4ccccc4)cc3)n2)cc1.
What is the InChIKey of N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide?
The InChIKey is IORQKNJDBVHVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2S/c1-21-12-14-22(15-13-21)20-27-31-30(36-33-27)35-26-18-16-25(17-19-26)29(34)32-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-19,28H,20H2,1H3,(H,32,34).
What are the key properties of N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide?
N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide has a molecular weight of 491.62 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide is sourced from PubChem (CID 4986120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).