N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

C19H23N7O2S — CID 157250583

IUPACN-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(C)c3)s2)nn1
InChIInChI=1S/C19H23N7O2S/c1-13-6-5-7-14(10-13)11-16(27)21-19-24-23-17(29-19)8-3-4-9-26-12-15(22-25-26)18(28)20-2/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,20,28)(H,21,24,27)
InChIKeyYSBKQKQIPRGIJG-UHFFFAOYSA-N
MW413.51 g/mol
LogP2.00
Rot. Bonds9

About N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 157250583) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
PubChem CID157250583
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC NameN-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(C)c3)s2)nn1
InChIInChI=1S/C19H23N7O2S/c1-13-6-5-7-14(10-13)11-16(27)21-19-24-23-17(29-19)8-3-4-9-26-12-15(22-25-26)18(28)20-2/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,20,28)(H,21,24,27)
InChIKeyYSBKQKQIPRGIJG-UHFFFAOYSA-N
XLogP2.00
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 118640474
1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646632
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-[5-[4-[5-[[2-[4-(3-hydroxyphenyl)triazol-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 155539403
2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 134402941
1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 147109926
1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide;1-[2-fluoro-4-[5-[3-(4-methyl-2-pyridinyl)propanoyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide;1-[1-[2-fluoro-4-[5-(2-oxo-3-pyridin-2-ylpropyl)-1,3,4-thiadiazol-2-yl]butyl]triazol-4-yl]-3-(4-methyl-2-pyridinyl)propan-1-one;1-[3-fluoro-4-[4-(2-oxo-3-pyridin-2-ylpropyl)triazol-1-yl]butyl]-N-[(3-methylphenyl)methyl]triazole-4-carboxamide;1-[2-fluoro-4-(4-propanoyltriazol-1-yl)butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide;1-[4-[4-(2-oxo-3-pyridin-2-ylpropyl)triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 160641329
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 18198073
N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide
CID 139499368
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982588
N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide
CID 134302502

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 157250583) is N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(C)c3)s2)nn1.
What is the InChIKey of N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The InChIKey is YSBKQKQIPRGIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-13-6-5-7-14(10-13)11-16(27)21-19-24-23-17(29-19)8-3-4-9-26-12-15(22-25-26)18(28)20-2/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,20,28)(H,21,24,27).
What are the key properties of N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 413.51 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 157250583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).