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

C23H29N3OS2 — CID 7754356

IUPAC1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(Nc2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1
InChIInChI=1S/C23H29N3OS2/c1-14(2)18-3-5-19(6-4-18)24-21-25-26-22(29-21)28-13-20(27)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-13H2,1-2H3,(H,24,25)
InChIKeyWSWPTGAUGAOFDC-UHFFFAOYSA-N
MW427.64 g/mol
LogP6.28
Rot. Bonds7

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

1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7754356) has the molecular formula C23H29N3OS2 and a molecular weight of 427.64 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7754356
Molecular FormulaC23H29N3OS2
Molecular Weight427.64 g/mol
Exact Mass427.18
IUPAC Name1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(Nc2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1
InChIInChI=1S/C23H29N3OS2/c1-14(2)18-3-5-19(6-4-18)24-21-25-26-22(29-21)28-13-20(27)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-13H2,1-2H3,(H,24,25)
InChIKeyWSWPTGAUGAOFDC-UHFFFAOYSA-N
XLogP6.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

N,N-dimethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911338
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23959456
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4281600
1-(1-adamantyl)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 18080502
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-(2-methylpiperidin-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17390978
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911504
N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23855952
N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5214259
1-(2,3-dihydroindol-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754439
N-benzyl-N-ethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23932987

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7754356) is 1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC(C)c1ccc(Nc2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1.
What is the InChIKey of 1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is WSWPTGAUGAOFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS2/c1-14(2)18-3-5-19(6-4-18)24-21-25-26-22(29-21)28-13-20(27)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,14-17H,7-13H2,1-2H3,(H,24,25).
What are the key properties of 1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 427.64 g/mol, XLogP of 6.28, 7 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-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7754356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).