N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide

C23H27N5O4S — CID 27443439

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(N2CCn3c(SCC(=O)NCCc4ccc(OC)c(OC)c4)nnc32)cc1
InChIInChI=1S/C23H27N5O4S/c1-30-18-7-5-17(6-8-18)27-12-13-28-22(27)25-26-23(28)33-15-21(29)24-11-10-16-4-9-19(31-2)20(14-16)32-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,29)
InChIKeyNFFFEQQXNIJXBL-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.91
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (PubChem CID 27443439) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
PubChem CID27443439
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(N2CCn3c(SCC(=O)NCCc4ccc(OC)c(OC)c4)nnc32)cc1
InChIInChI=1S/C23H27N5O4S/c1-30-18-7-5-17(6-8-18)27-12-13-28-22(27)25-26-23(28)33-15-21(29)24-11-10-16-4-9-19(31-2)20(14-16)32-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,29)
InChIKeyNFFFEQQXNIJXBL-UHFFFAOYSA-N
XLogP2.91
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2525104
2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 27532492
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500733
2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18569944
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175500
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7731000
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17440486
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16806754
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 43952699
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9458091

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (CID 27443439) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is COc1ccc(N2CCn3c(SCC(=O)NCCc4ccc(OC)c(OC)c4)nnc32)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NFFFEQQXNIJXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-30-18-7-5-17(6-8-18)27-12-13-28-22(27)25-26-23(28)33-15-21(29)24-11-10-16-4-9-19(31-2)20(14-16)32-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.57 g/mol, XLogP of 2.91, 10 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-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 27443439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).