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

C25H30N6O2S — CID 46699417

IUPACN-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C25H30N6O2S/c1-29(16-19-9-11-22(12-10-19)31-13-4-3-5-14-31)24(33)20-7-6-8-21(15-20)27-23(32)17-34-25-28-26-18-30(25)2/h6-12,15,18H,3-5,13-14,16-17H2,1-2H3,(H,27,32)
InChIKeyXVFLETYKCKLVIR-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.81
Rot. Bonds8

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

N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide (PubChem CID 46699417) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
PubChem CID46699417
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC NameN-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C25H30N6O2S/c1-29(16-19-9-11-22(12-10-19)31-13-4-3-5-14-31)24(33)20-7-6-8-21(15-20)27-23(32)17-34-25-28-26-18-30(25)2/h6-12,15,18H,3-5,13-14,16-17H2,1-2H3,(H,27,32)
InChIKeyXVFLETYKCKLVIR-UHFFFAOYSA-N
XLogP3.81
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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-(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
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 17458494
N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 52723556
methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate
CID 55513921
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5026538
N-cyclopropyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(thiophen-2-ylmethyl)benzamide
CID 37483984
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26065719
3-(dimethylamino)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 24551926
N-[3-(3-methylpiperidine-1-carbonyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43008293
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide?
The IUPAC name of N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide (CID 46699417) is N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide?
The canonical SMILES for N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide is CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cccc(NC(=O)CSc2nncn2C)c1.
What is the InChIKey of N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide?
The InChIKey is XVFLETYKCKLVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-29(16-19-9-11-22(12-10-19)31-13-4-3-5-14-31)24(33)20-7-6-8-21(15-20)27-23(32)17-34-25-28-26-18-30(25)2/h6-12,15,18H,3-5,13-14,16-17H2,1-2H3,(H,27,32).
What are the key properties of N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide?
N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide has a molecular weight of 478.62 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 46699417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).