3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide

C21H24N8O2S — CID 55858328

IUPAC3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)NC2CCCN(c3ncccn3)C2)c1
InChIInChI=1S/C21H24N8O2S/c1-28-14-24-27-21(28)32-13-18(30)25-16-6-2-5-15(11-16)19(31)26-17-7-3-10-29(12-17)20-22-8-4-9-23-20/h2,4-6,8-9,11,14,17H,3,7,10,12-13H2,1H3,(H,25,30)(H,26,31)
InChIKeyUFQSJBYKDVBEFL-UHFFFAOYSA-N
MW452.54 g/mol
LogP1.73
Rot. Bonds7

About 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide (PubChem CID 55858328) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide.

Molecular Properties

Compound Name3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide
PubChem CID55858328
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC Name3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)NC2CCCN(c3ncccn3)C2)c1
InChIInChI=1S/C21H24N8O2S/c1-28-14-24-27-21(28)32-13-18(30)25-16-6-2-5-15(11-16)19(31)26-17-7-3-10-29(12-17)20-22-8-4-9-23-20/h2,4-6,8-9,11,14,17H,3,7,10,12-13H2,1H3,(H,25,30)(H,26,31)
InChIKeyUFQSJBYKDVBEFL-UHFFFAOYSA-N
XLogP1.73
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide with MolForge

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Related Compounds

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N-(1-cyclopropylethyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
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CID 2385860
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CID 154859331
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 38740355
N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 26022594
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide?
The IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide (CID 55858328) is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide.
What is the SMILES notation for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide?
The canonical SMILES for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide is Cn1cnnc1SCC(=O)Nc1cccc(C(=O)NC2CCCN(c3ncccn3)C2)c1.
What is the InChIKey of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide?
The InChIKey is UFQSJBYKDVBEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-28-14-24-27-21(28)32-13-18(30)25-16-6-2-5-15(11-16)19(31)26-17-7-3-10-29(12-17)20-22-8-4-9-23-20/h2,4-6,8-9,11,14,17H,3,7,10,12-13H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide?
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide has a molecular weight of 452.54 g/mol, XLogP of 1.73, 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-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide is sourced from PubChem (CID 55858328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).