dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C27H34N4O5S — CID 17267746

IUPACdimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C27H34N4O5S/c1-4-31-22(14-27-11-16-5-17(12-27)7-18(6-16)13-27)29-30-26(31)37-15-23(32)28-21-9-19(24(33)35-2)8-20(10-21)25(34)36-3/h8-10,16-18H,4-7,11-15H2,1-3H3,(H,28,32)
InChIKeyKKJBFHVBHJMMOS-UHFFFAOYSA-N
MW526.66 g/mol
LogP4.36
Rot. Bonds9

About dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 17267746) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID17267746
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Namedimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C27H34N4O5S/c1-4-31-22(14-27-11-16-5-17(12-27)7-18(6-16)13-27)29-30-26(31)37-15-23(32)28-21-9-19(24(33)35-2)8-20(10-21)25(34)36-3/h8-10,16-18H,4-7,11-15H2,1-3H3,(H,28,32)
InChIKeyKKJBFHVBHJMMOS-UHFFFAOYSA-N
XLogP4.36
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17269066
dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 21166704
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273
2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17255132
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 19716482
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
methyl 4-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1207046
dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 2663269
methyl 3-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3146101
2-[[5-(1-adamantylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17267265
dimethyl 5-[[2-[[4,5-di(propan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 17299288
N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126739243

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 17267746) is dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is KKJBFHVBHJMMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-4-31-22(14-27-11-16-5-17(12-27)7-18(6-16)13-27)29-30-26(31)37-15-23(32)28-21-9-19(24(33)35-2)8-20(10-21)25(34)36-3/h8-10,16-18H,4-7,11-15H2,1-3H3,(H,28,32).
What are the key properties of dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 526.66 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17267746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).