N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C26H29N5O3S — CID 34587687

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)N(C)Cc3ccc(N(C)C)cc3)n2Cc2ccco2)c1
InChIInChI=1S/C26H29N5O3S/c1-29(2)21-12-10-19(11-13-21)16-30(3)24(32)18-35-26-28-27-25(20-7-5-8-22(15-20)33-4)31(26)17-23-9-6-14-34-23/h5-15H,16-18H2,1-4H3
InChIKeyXLQIYJDGFAABHD-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.41
Rot. Bonds10

About N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 34587687) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID34587687
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)N(C)Cc3ccc(N(C)C)cc3)n2Cc2ccco2)c1
InChIInChI=1S/C26H29N5O3S/c1-29(2)21-12-10-19(11-13-21)16-30(3)24(32)18-35-26-28-27-25(20-7-5-8-22(15-20)33-4)31(26)17-23-9-6-14-34-23/h5-15H,16-18H2,1-4H3
InChIKeyXLQIYJDGFAABHD-UHFFFAOYSA-N
XLogP4.41
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3268432
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78763470
methyl 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7823570
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17482666
ethyl 4-[2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 29319416
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7823587
N-(2-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3797449
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 55319518
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78762774
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618696
N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 41493019
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7681089

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 34587687) is N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is COc1cccc(-c2nnc(SCC(=O)N(C)Cc3ccc(N(C)C)cc3)n2Cc2ccco2)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is XLQIYJDGFAABHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-29(2)21-12-10-19(11-13-21)16-30(3)24(32)18-35-26-28-27-25(20-7-5-8-22(15-20)33-4)31(26)17-23-9-6-14-34-23/h5-15H,16-18H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 491.62 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 34587687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).