3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

C20H17N7O2S2 — CID 55382710

IUPAC3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1
InChIInChI=1S/C20H17N7O2S2/c1-27-12-21-26-20(27)30-11-16(28)22-15-9-5-8-14(10-15)17(29)23-19-25-24-18(31-19)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,22,28)(H,23,25,29)
InChIKeyNWJAYCGVDUSOTJ-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.32
Rot. Bonds7

About 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 55382710) has the molecular formula C20H17N7O2S2 and a molecular weight of 451.54 g/mol. Its IUPAC name is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID55382710
Molecular FormulaC20H17N7O2S2
Molecular Weight451.54 g/mol
Exact Mass451.09
IUPAC Name3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1
InChIInChI=1S/C20H17N7O2S2/c1-27-12-21-26-20(27)30-11-16(28)22-15-9-5-8-14(10-15)17(29)23-19-25-24-18(31-19)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,22,28)(H,23,25,29)
InChIKeyNWJAYCGVDUSOTJ-UHFFFAOYSA-N
XLogP3.32
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3653279
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
N-(2-hydroxy-4-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 46520801
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide
CID 55960739
N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42989411
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 31002678
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
N-(1-cyclopropylethyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55385135
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55722702

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (CID 55382710) is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is Cn1cnnc1SCC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1.
What is the InChIKey of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is NWJAYCGVDUSOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S2/c1-27-12-21-26-20(27)30-11-16(28)22-15-9-5-8-14(10-15)17(29)23-19-25-24-18(31-19)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,22,28)(H,23,25,29).
What are the key properties of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 451.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 55382710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).