ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C26H34N4O4S — CID 5052338

IUPACethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(OC)cc1
InChIInChI=1S/C26H34N4O4S/c1-4-34-23(31)16(2)35-25-29-28-22(30(25)20-5-7-21(33-3)8-6-20)15-27-24(32)26-12-17-9-18(13-26)11-19(10-17)14-26/h5-8,16-19H,4,9-15H2,1-3H3,(H,27,32)
InChIKeyKFWIBOFFTMIVLS-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.15
Rot. Bonds9

About ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 5052338) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID5052338
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Nameethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(OC)cc1
InChIInChI=1S/C26H34N4O4S/c1-4-34-23(31)16(2)35-25-29-28-22(30(25)20-5-7-21(33-3)8-6-20)15-27-24(32)26-12-17-9-18(13-26)11-19(10-17)14-26/h5-8,16-19H,4,9-15H2,1-3H3,(H,27,32)
InChIKeyKFWIBOFFTMIVLS-UHFFFAOYSA-N
XLogP4.15
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 41048648
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23770485
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4584215
N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5192193
N-[[4-(2-methoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4188215
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
CID 3495481
ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 16800768
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3565053
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
1-(1-adamantyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3639977
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 5052338) is ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is KFWIBOFFTMIVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-4-34-23(31)16(2)35-25-29-28-22(30(25)20-5-7-21(33-3)8-6-20)15-27-24(32)26-12-17-9-18(13-26)11-19(10-17)14-26/h5-8,16-19H,4,9-15H2,1-3H3,(H,27,32).
What are the key properties of ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 498.65 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 5052338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).