1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C18H27N3OS2 — CID 18080502

IUPAC1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCCCCNc1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C18H27N3OS2/c1-2-3-4-19-16-20-21-17(24-16)23-11-15(22)18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14H,2-11H2,1H3,(H,19,20)
InChIKeyVQZOKJLLVPWUOG-UHFFFAOYSA-N
MW365.57 g/mol
LogP4.63
Rot. Bonds8

About 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 18080502) has the molecular formula C18H27N3OS2 and a molecular weight of 365.57 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID18080502
Molecular FormulaC18H27N3OS2
Molecular Weight365.57 g/mol
Exact Mass365.16
IUPAC Name1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCCCCNc1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C18H27N3OS2/c1-2-3-4-19-16-20-21-17(24-16)23-11-15(22)18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14H,2-11H2,1H3,(H,19,20)
InChIKeyVQZOKJLLVPWUOG-UHFFFAOYSA-N
XLogP4.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone 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

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 18777830
1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754356
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24523549
molecular hydrogen;N-[5-[2-oxo-2-(1-tricyclo[3.3.1.03,7]nonanyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 143854804
1-(1-adamantyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826422
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 16500089
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 18080509
1-(4-methylpiperidin-1-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 32614506
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 16500058
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 16564903
N,N-diethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47115255
N-pentan-2-yl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47115257

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 18080502) is 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CCCCNc1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is VQZOKJLLVPWUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS2/c1-2-3-4-19-16-20-21-17(24-16)23-11-15(22)18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14H,2-11H2,1H3,(H,19,20).
What are the key properties of 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 365.57 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 18080502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).