N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H27N5O3S — CID 3166828

IUPACN-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)c1
InChIInChI=1S/C22H27N5O3S/c1-14-7-6-8-15(2)21(14)23-12-19-25-26-22(27(19)3)31-13-20(28)24-17-11-16(29-4)9-10-18(17)30-5/h6-11,23H,12-13H2,1-5H3,(H,24,28)
InChIKeyFPMDABHYTXKVGL-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.79
Rot. Bonds9

About N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3166828) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3166828
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)c1
InChIInChI=1S/C22H27N5O3S/c1-14-7-6-8-15(2)21(14)23-12-19-25-26-22(27(19)3)31-13-20(28)24-17-11-16(29-4)9-10-18(17)30-5/h6-11,23H,12-13H2,1-5H3,(H,24,28)
InChIKeyFPMDABHYTXKVGL-UHFFFAOYSA-N
XLogP3.79
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3166828) is N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FPMDABHYTXKVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-7-6-8-15(2)21(14)23-12-19-25-26-22(27(19)3)31-13-20(28)24-17-11-16(29-4)9-10-18(17)30-5/h6-11,23H,12-13H2,1-5H3,(H,24,28).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 441.56 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3166828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).