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

C25H30N6O2S — CID 55866341

IUPACN-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCc1ccccc1CN1CCC(NC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)CC1
InChIInChI=1S/C25H30N6O2S/c1-18-6-3-4-7-20(18)15-31-12-10-21(11-13-31)28-24(33)19-8-5-9-22(14-19)27-23(32)16-34-25-29-26-17-30(25)2/h3-9,14,17,21H,10-13,15-16H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyMOEFUGXRCUEWCM-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.25
Rot. Bonds8

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

N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 55866341) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID55866341
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC NameN-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCc1ccccc1CN1CCC(NC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)CC1
InChIInChI=1S/C25H30N6O2S/c1-18-6-3-4-7-20(18)15-31-12-10-21(11-13-31)28-24(33)19-8-5-9-22(14-19)27-23(32)16-34-25-29-26-17-30(25)2/h3-9,14,17,21H,10-13,15-16H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyMOEFUGXRCUEWCM-UHFFFAOYSA-N
XLogP3.25
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 38740355
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CID 154859331
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide
CID 55858328
N-(1-cyclopropylethyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55385135
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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]benzoate
CID 2385860
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
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 31002678
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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 55866341) is N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is Cc1ccccc1CN1CCC(NC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)CC1.
What is the InChIKey of N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is MOEFUGXRCUEWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-18-6-3-4-7-20(18)15-31-12-10-21(11-13-31)28-24(33)19-8-5-9-22(14-19)27-23(32)16-34-25-29-26-17-30(25)2/h3-9,14,17,21H,10-13,15-16H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 478.62 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 55866341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).