1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide

C35H50N4O2S — CID 142257227

IUPAC1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
SMILESCC.CC1=C(C)CC=CC=C1.COc1ccc(CNC(=O)CCCCc2nncn2CCc2ccccc2)cc1.CS
InChIInChI=1S/C23H28N4O2.C9H12.C2H6.CH4S/c1-29-21-13-11-20(12-14-21)17-24-23(28)10-6-5-9-22-26-25-18-27(22)16-15-19-7-3-2-4-8-19;1-8-6-4-3-5-7-9(8)2;2*1-2/h2-4,7-8,11-14,18H,5-6,9-10,15-17H2,1H3,(H,24,28);3-6H,7H2,1-2H3;1-2H3;2H,1H3
InChIKeyCEQDVADHNWXSGJ-UHFFFAOYSA-N
MW590.88 g/mol
LogP7.97
Rot. Bonds11

About 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide

1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide (PubChem CID 142257227) has the molecular formula C35H50N4O2S and a molecular weight of 590.88 g/mol. Its IUPAC name is 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

Compound Name1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
PubChem CID142257227
Molecular FormulaC35H50N4O2S
Molecular Weight590.88 g/mol
Exact Mass590.37
IUPAC Name1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
SMILESCC.CC1=C(C)CC=CC=C1.COc1ccc(CNC(=O)CCCCc2nncn2CCc2ccccc2)cc1.CS
InChIInChI=1S/C23H28N4O2.C9H12.C2H6.CH4S/c1-29-21-13-11-20(12-14-21)17-24-23(28)10-6-5-9-22-26-25-18-27(22)16-15-19-7-3-2-4-8-19;1-8-6-4-3-5-7-9(8)2;2*1-2/h2-4,7-8,11-14,18H,5-6,9-10,15-17H2,1H3,(H,24,28);3-6H,7H2,1-2H3;1-2H3;2H,1H3
InChIKeyCEQDVADHNWXSGJ-UHFFFAOYSA-N
XLogP7.97
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.88
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide with MolForge

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Related Compounds

N-benzyl-5-(4-prop-2-enyl-1,2,4-triazol-3-yl)pentanamide
CID 142257534
(Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane
CID 142257448
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
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
N-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 41201070
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-5-(4-methoxyphenyl)pentanamide
CID 110305545
N-benzyl-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
CID 45107088
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
5-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]pentanamide
CID 110297825
N'-hydroxy-N-[(4-methoxyphenyl)methyl]heptanediamide
CID 71661021
4-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 110410210

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
The IUPAC name of 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide (CID 142257227) is 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide.
What is the SMILES notation for 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
The canonical SMILES for 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide is CC.CC1=C(C)CC=CC=C1.COc1ccc(CNC(=O)CCCCc2nncn2CCc2ccccc2)cc1.CS.
What is the InChIKey of 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
The InChIKey is CEQDVADHNWXSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.C9H12.C2H6.CH4S/c1-29-21-13-11-20(12-14-21)17-24-23(28)10-6-5-9-22-26-25-18-27(22)16-15-19-7-3-2-4-8-19;1-8-6-4-3-5-7-9(8)2;2*1-2/h2-4,7-8,11-14,18H,5-6,9-10,15-17H2,1H3,(H,24,28);3-6H,7H2,1-2H3;1-2H3;2H,1H3.
What are the key properties of 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 590.88 g/mol, XLogP of 7.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylcyclohepta-1,3,5-triene;ethane;methanethiol;N-[(4-methoxyphenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 142257227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).