N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H29N5O5S — CID 3181148

IUPACN-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(COc3cccc4cccnc34)n2CC2CCCO2)c1
InChIInChI=1S/C27H29N5O5S/c1-34-19-10-11-22(35-2)21(14-19)29-25(33)17-38-27-31-30-24(32(27)15-20-8-5-13-36-20)16-37-23-9-3-6-18-7-4-12-28-26(18)23/h3-4,6-7,9-12,14,20H,5,8,13,15-17H2,1-2H3,(H,29,33)
InChIKeySKEFDOLZXUOQMQ-UHFFFAOYSA-N
MW535.63 g/mol
LogP4.33
Rot. Bonds11

About N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3181148) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3181148
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(COc3cccc4cccnc34)n2CC2CCCO2)c1
InChIInChI=1S/C27H29N5O5S/c1-34-19-10-11-22(35-2)21(14-19)29-25(33)17-38-27-31-30-24(32(27)15-20-8-5-13-36-20)16-37-23-9-3-6-18-7-4-12-28-26(18)23/h3-4,6-7,9-12,14,20H,5,8,13,15-17H2,1-2H3,(H,29,33)
InChIKeySKEFDOLZXUOQMQ-UHFFFAOYSA-N
XLogP4.33
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716242
N-(2,5-dimethoxyphenyl)-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212476
N-(2,5-dimethoxyphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166352
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4513073
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996688
N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181143
N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162739
N-(2-methoxyphenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1156660
N-(2-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3168723
N-(2-methoxyphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169936
N-(2,5-dimethoxyphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302356
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3982179

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3181148) is N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(COc3cccc4cccnc34)n2CC2CCCO2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SKEFDOLZXUOQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-34-19-10-11-22(35-2)21(14-19)29-25(33)17-38-27-31-30-24(32(27)15-20-8-5-13-36-20)16-37-23-9-3-6-18-7-4-12-28-26(18)23/h3-4,6-7,9-12,14,20H,5,8,13,15-17H2,1-2H3,(H,29,33).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 535.63 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3181148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).