N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H31FN4O5S — CID 4984637

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCC(C)n1c(COc2ccccc2F)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H31FN4O5S/c1-17(14-32-2)30-23(15-35-20-8-6-5-7-19(20)26)28-29-25(30)36-16-24(31)27-12-11-18-9-10-21(33-3)22(13-18)34-4/h5-10,13,17H,11-12,14-16H2,1-4H3,(H,27,31)
InChIKeyOROIQCGEJYFOAH-UHFFFAOYSA-N
MW518.61 g/mol
LogP3.67
Rot. Bonds14

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4984637) has the molecular formula C25H31FN4O5S and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4984637
Molecular FormulaC25H31FN4O5S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCC(C)n1c(COc2ccccc2F)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H31FN4O5S/c1-17(14-32-2)30-23(15-35-20-8-6-5-7-19(20)26)28-29-25(30)36-16-24(31)27-12-11-18-9-10-21(33-3)22(13-18)34-4/h5-10,13,17H,11-12,14-16H2,1-4H3,(H,27,31)
InChIKeyOROIQCGEJYFOAH-UHFFFAOYSA-N
XLogP3.67
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4984637) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCC(C)n1c(COc2ccccc2F)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OROIQCGEJYFOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5S/c1-17(14-32-2)30-23(15-35-20-8-6-5-7-19(20)26)28-29-25(30)36-16-24(31)27-12-11-18-9-10-21(33-3)22(13-18)34-4/h5-10,13,17H,11-12,14-16H2,1-4H3,(H,27,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 518.61 g/mol, XLogP of 3.67, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4984637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).