ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C24H28N4O4S2 — CID 18561102

IUPACethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C24H28N4O4S2/c1-2-32-20(30)17-5-3-4-6-18(17)25-19(29)13-33-23-28-27-22(34-23)26-21(31)24-10-14-7-15(11-24)9-16(8-14)12-24/h3-6,14-16H,2,7-13H2,1H3,(H,25,29)(H,26,27,31)
InChIKeyYBOUOKBUHOGAAK-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.60
Rot. Bonds8

About ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 18561102) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID18561102
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC Nameethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C24H28N4O4S2/c1-2-32-20(30)17-5-3-4-6-18(17)25-19(29)13-33-23-28-27-22(34-23)26-21(31)24-10-14-7-15(11-24)9-16(8-14)12-24/h3-6,14-16H,2,7-13H2,1H3,(H,25,29)(H,26,27,31)
InChIKeyYBOUOKBUHOGAAK-UHFFFAOYSA-N
XLogP4.60
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 18561102) is ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YBOUOKBUHOGAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-2-32-20(30)17-5-3-4-6-18(17)25-19(29)13-33-23-28-27-22(34-23)26-21(31)24-10-14-7-15(11-24)9-16(8-14)12-24/h3-6,14-16H,2,7-13H2,1H3,(H,25,29)(H,26,27,31).
What are the key properties of ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 500.65 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 18561102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).