N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide

C31H36N4O2S — CID 59856012

IUPACN-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
SMILESCOc1ccccc1CNC(=O)CCCCc1nnc(SCc2ccc(C)cc2)n1CCc1ccccc1
InChIInChI=1S/C31H36N4O2S/c1-24-16-18-26(19-17-24)23-38-31-34-33-29(35(31)21-20-25-10-4-3-5-11-25)14-8-9-15-30(36)32-22-27-12-6-7-13-28(27)37-2/h3-7,10-13,16-19H,8-9,14-15,20-23H2,1-2H3,(H,32,36)
InChIKeyWSOYHZRMEMNUOB-UHFFFAOYSA-N
MW528.72 g/mol
LogP6.16
Rot. Bonds14

About N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide

N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide (PubChem CID 59856012) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
PubChem CID59856012
Molecular FormulaC31H36N4O2S
Molecular Weight528.72 g/mol
Exact Mass528.26
IUPAC NameN-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
SMILESCOc1ccccc1CNC(=O)CCCCc1nnc(SCc2ccc(C)cc2)n1CCc1ccccc1
InChIInChI=1S/C31H36N4O2S/c1-24-16-18-26(19-17-24)23-38-31-34-33-29(35(31)21-20-25-10-4-3-5-11-25)14-8-9-15-30(36)32-22-27-12-6-7-13-28(27)37-2/h3-7,10-13,16-19H,8-9,14-15,20-23H2,1-2H3,(H,32,36)
InChIKeyWSOYHZRMEMNUOB-UHFFFAOYSA-N
XLogP6.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-5-[5-[(2-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856073
N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide
CID 59856139
N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856159
5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 59856178
N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047333
N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
CID 59856003
2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 126205131
N-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 775085
5-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]pentanamide
CID 110297825
5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 67560272
3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 10311389
N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856142

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide (CID 59856012) is N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide is COc1ccccc1CNC(=O)CCCCc1nnc(SCc2ccc(C)cc2)n1CCc1ccccc1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
The InChIKey is WSOYHZRMEMNUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2S/c1-24-16-18-26(19-17-24)23-38-31-34-33-29(35(31)21-20-25-10-4-3-5-11-25)14-8-9-15-30(36)32-22-27-12-6-7-13-28(27)37-2/h3-7,10-13,16-19H,8-9,14-15,20-23H2,1-2H3,(H,32,36).
What are the key properties of N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 528.72 g/mol, XLogP of 6.16, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 59856012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).