N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide

C26H31N7O2 — CID 162365556

IUPACN-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCc1ccc(C#N)cc1CNC(=O)c1cccc(NCc2nnc(C3CCNCC3)n2CCO)c1
InChIInChI=1S/C26H31N7O2/c1-18-5-6-19(15-27)13-22(18)16-30-26(35)21-3-2-4-23(14-21)29-17-24-31-32-25(33(24)11-12-34)20-7-9-28-10-8-20/h2-6,13-14,20,28-29,34H,7-12,16-17H2,1H3,(H,30,35)
InChIKeyRTKCRIJUYFVYHF-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.46
Rot. Bonds9

About N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide

N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide (PubChem CID 162365556) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
PubChem CID162365556
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC NameN-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCc1ccc(C#N)cc1CNC(=O)c1cccc(NCc2nnc(C3CCNCC3)n2CCO)c1
InChIInChI=1S/C26H31N7O2/c1-18-5-6-19(15-27)13-22(18)16-30-26(35)21-3-2-4-23(14-21)29-17-24-31-32-25(33(24)11-12-34)20-7-9-28-10-8-20/h2-6,13-14,20,28-29,34H,7-12,16-17H2,1H3,(H,30,35)
InChIKeyRTKCRIJUYFVYHF-UHFFFAOYSA-N
XLogP2.46
TPSA127.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide
CID 167304798
N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365577
N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579018
3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide
CID 167304586
3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide
CID 162365738
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365893
N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 166874862
methyl N-[(5-cyano-2-methylphenyl)methyl]carbamate
CID 90111724
N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062
N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874829
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide
CID 167305000

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
The IUPAC name of N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide (CID 162365556) is N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide.
What is the SMILES notation for N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
The canonical SMILES for N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide is Cc1ccc(C#N)cc1CNC(=O)c1cccc(NCc2nnc(C3CCNCC3)n2CCO)c1.
What is the InChIKey of N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
The InChIKey is RTKCRIJUYFVYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-18-5-6-19(15-27)13-22(18)16-30-26(35)21-3-2-4-23(14-21)29-17-24-31-32-25(33(24)11-12-34)20-7-9-28-10-8-20/h2-6,13-14,20,28-29,34H,7-12,16-17H2,1H3,(H,30,35).
What are the key properties of N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide?
N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide has a molecular weight of 473.58 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide is sourced from PubChem (CID 162365556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).