ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C28H38N4O3S — CID 23770485

IUPACethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1c(C)cccc1CC
InChIInChI=1S/C28H38N4O3S/c1-5-22-9-7-8-17(3)24(22)32-23(30-31-27(32)36-18(4)25(33)35-6-2)16-29-26(34)28-13-19-10-20(14-28)12-21(11-19)15-28/h7-9,18-21H,5-6,10-16H2,1-4H3,(H,29,34)
InChIKeyQOEKLAJFSJHCOM-UHFFFAOYSA-N
MW510.70 g/mol
LogP5.01
Rot. Bonds9

About ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 23770485) has the molecular formula C28H38N4O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID23770485
Molecular FormulaC28H38N4O3S
Molecular Weight510.70 g/mol
Exact Mass510.27
IUPAC Nameethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1c(C)cccc1CC
InChIInChI=1S/C28H38N4O3S/c1-5-22-9-7-8-17(3)24(22)32-23(30-31-27(32)36-18(4)25(33)35-6-2)16-29-26(34)28-13-19-10-20(14-28)12-21(11-19)15-28/h7-9,18-21H,5-6,10-16H2,1-4H3,(H,29,34)
InChIKeyQOEKLAJFSJHCOM-UHFFFAOYSA-N
XLogP5.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 5052338
ethyl (2R)-2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 41048648
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3565053
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3607253
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
N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5192193
N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 41048642
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4584215
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536
N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5199172
N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 18553362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 23770485) is ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1c(C)cccc1CC.
What is the InChIKey of ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is QOEKLAJFSJHCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-5-22-9-7-8-17(3)24(22)32-23(30-31-27(32)36-18(4)25(33)35-6-2)16-29-26(34)28-13-19-10-20(14-28)12-21(11-19)15-28/h7-9,18-21H,5-6,10-16H2,1-4H3,(H,29,34).
What are the key properties of ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 510.70 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 23770485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).