5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C22H25N5O2S — CID 112809384

IUPAC5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)c(NC(=O)CN(C)Cc2nnc(C(=O)Nc3ccccc3)s2)c(C)c1
InChIInChI=1S/C22H25N5O2S/c1-14-10-15(2)20(16(3)11-14)24-18(28)12-27(4)13-19-25-26-22(30-19)21(29)23-17-8-6-5-7-9-17/h5-11H,12-13H2,1-4H3,(H,23,29)(H,24,28)
InChIKeyWJZDAQMBEBQYST-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.79
Rot. Bonds7

About 5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 112809384) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID112809384
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)c(NC(=O)CN(C)Cc2nnc(C(=O)Nc3ccccc3)s2)c(C)c1
InChIInChI=1S/C22H25N5O2S/c1-14-10-15(2)20(16(3)11-14)24-18(28)12-27(4)13-19-25-26-22(30-19)21(29)23-17-8-6-5-7-9-17/h5-11H,12-13H2,1-4H3,(H,23,29)(H,24,28)
InChIKeyWJZDAQMBEBQYST-UHFFFAOYSA-N
XLogP3.79
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-phenylacetamide
CID 9339160
3-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-phenylpropanamide
CID 17498635
5-[[(2-bromophenyl)methyl-methylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809365
2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9233898
2-[[4-(5-ethylthiophen-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9233888
2-[methyl(naphthalen-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9261630
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetamide
CID 9338949
5-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 110019432
2-[(5-chlorothiadiazol-4-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 46614779
2-[methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8622156
N-(3-ethylphenyl)-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetamide
CID 9339495
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 55410713

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 112809384) is 5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is Cc1cc(C)c(NC(=O)CN(C)Cc2nnc(C(=O)Nc3ccccc3)s2)c(C)c1.
What is the InChIKey of 5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WJZDAQMBEBQYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-14-10-15(2)20(16(3)11-14)24-18(28)12-27(4)13-19-25-26-22(30-19)21(29)23-17-8-6-5-7-9-17/h5-11H,12-13H2,1-4H3,(H,23,29)(H,24,28).
What are the key properties of 5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 112809384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).