N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H38N4O3S — CID 126361039

IUPACN,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H38N4O3S/c1-3-18-30-25(19-34-24-17-11-10-16-23(24)33-2)28-29-27(30)35-20-26(32)31(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h3,10-11,16-17,21-22H,1,4-9,12-15,18-20H2,2H3
InChIKeyDCFDILVFDAWWER-UHFFFAOYSA-N
MW498.69 g/mol
LogP5.64
Rot. Bonds11

About N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126361039) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126361039
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC NameN,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H38N4O3S/c1-3-18-30-25(19-34-24-17-11-10-16-23(24)33-2)28-29-27(30)35-20-26(32)31(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h3,10-11,16-17,21-22H,1,4-9,12-15,18-20H2,2H3
InChIKeyDCFDILVFDAWWER-UHFFFAOYSA-N
XLogP5.64
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7516107
N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78867177
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6495896
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6495897
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
N-cyclohexyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378445
N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126352531
N,N-dicyclohexyl-2-(2-methoxyphenoxy)acetamide
CID 717645
2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126361510
N-cyclohexyl-N-ethyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764229
2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17304995

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126361039) is N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DCFDILVFDAWWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-3-18-30-25(19-34-24-17-11-10-16-23(24)33-2)28-29-27(30)35-20-26(32)31(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h3,10-11,16-17,21-22H,1,4-9,12-15,18-20H2,2H3.
What are the key properties of N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 498.69 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126361039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).