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

C25H30N6O2S — CID 38740355

IUPAC3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)NCc2ccccc2CN2CCCCC2)c1
InChIInChI=1S/C25H30N6O2S/c1-30-18-27-29-25(30)34-17-23(32)28-22-11-7-10-19(14-22)24(33)26-15-20-8-3-4-9-21(20)16-31-12-5-2-6-13-31/h3-4,7-11,14,18H,2,5-6,12-13,15-17H2,1H3,(H,26,33)(H,28,32)
InChIKeyXZTKUEMJIKSYTL-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.46
Rot. Bonds9

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

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 38740355) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID38740355
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)NCc2ccccc2CN2CCCCC2)c1
InChIInChI=1S/C25H30N6O2S/c1-30-18-27-29-25(30)34-17-23(32)28-22-11-7-10-19(14-22)24(33)26-15-20-8-3-4-9-21(20)16-31-12-5-2-6-13-31/h3-4,7-11,14,18H,2,5-6,12-13,15-17H2,1H3,(H,26,33)(H,28,32)
InChIKeyXZTKUEMJIKSYTL-UHFFFAOYSA-N
XLogP3.46
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55866341
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
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]-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 31002678
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
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]benzoate
CID 2385860
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55650150
ethyl N-[3-[[2-(piperidin-1-ylmethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 9069273
N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 26022594
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26080594
N-(2-hydroxy-4-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 46520801

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (CID 38740355) is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is Cn1cnnc1SCC(=O)Nc1cccc(C(=O)NCc2ccccc2CN2CCCCC2)c1.
What is the InChIKey of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is XZTKUEMJIKSYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-30-18-27-29-25(30)34-17-23(32)28-22-11-7-10-19(14-22)24(33)26-15-20-8-3-4-9-21(20)16-31-12-5-2-6-13-31/h3-4,7-11,14,18H,2,5-6,12-13,15-17H2,1H3,(H,26,33)(H,28,32).
What are the key properties of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 478.62 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 38740355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).