N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide

C33H30N4O2S — CID 3824084

IUPACN-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide
SMILESCOc1ccc(-n2c(CNC(=O)c3ccc(C)cc3)ns/c2=N\C(=Cc2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H30N4O2S/c1-23-9-13-25(14-10-23)21-30(26-7-5-4-6-8-26)35-33-37(28-17-19-29(39-3)20-18-28)31(36-40-33)22-34-32(38)27-15-11-24(2)12-16-27/h4-21H,22H2,1-3H3,(H,34,38)/b30-21?,35-33-
InChIKeyYOOSENRDTHDSNB-BWQXQEQWSA-N
MW546.70 g/mol
LogP6.59
Rot. Bonds8

About N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide

N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide (PubChem CID 3824084) has the molecular formula C33H30N4O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide
PubChem CID3824084
Molecular FormulaC33H30N4O2S
Molecular Weight546.70 g/mol
Exact Mass546.21
IUPAC NameN-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide
SMILESCOc1ccc(-n2c(CNC(=O)c3ccc(C)cc3)ns/c2=N\C(=Cc2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H30N4O2S/c1-23-9-13-25(14-10-23)21-30(26-7-5-4-6-8-26)35-33-37(28-17-19-29(39-3)20-18-28)31(36-40-33)22-34-32(38)27-15-11-24(2)12-16-27/h4-21H,22H2,1-3H3,(H,34,38)/b30-21?,35-33-
InChIKeyYOOSENRDTHDSNB-BWQXQEQWSA-N
XLogP6.59
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[[4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914338
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
(E)-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1321037
4-methoxy-N-[3-[2-[(4-methylphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3970105
4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
CID 5056811
N-benzyl-5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7307045
N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide
CID 3700758
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzamide
CID 110889479
N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide
CID 3112547
(E)-2-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenylprop-2-enamide
CID 175523541

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide (CID 3824084) is N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide is COc1ccc(-n2c(CNC(=O)c3ccc(C)cc3)ns/c2=N\C(=Cc2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide?
The InChIKey is YOOSENRDTHDSNB-BWQXQEQWSA-N. The full InChI is InChI=1S/C33H30N4O2S/c1-23-9-13-25(14-10-23)21-30(26-7-5-4-6-8-26)35-33-37(28-17-19-29(39-3)20-18-28)31(36-40-33)22-34-32(38)27-15-11-24(2)12-16-27/h4-21H,22H2,1-3H3,(H,34,38)/b30-21?,35-33-.
What are the key properties of N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide?
N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide has a molecular weight of 546.70 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 3824084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).