N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C22H28N4O2S2 — CID 5214259

IUPACN-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(Nc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1
InChIInChI=1S/C22H28N4O2S2/c1-2-28-18-5-3-17(4-6-18)23-20-25-26-21(30-20)29-13-19(27)24-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,2,7-13H2,1H3,(H,23,25)(H,24,27)
InChIKeyIOAYNVNYOYYGMI-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.86
Rot. Bonds8

About N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5214259) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID5214259
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC NameN-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(Nc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1
InChIInChI=1S/C22H28N4O2S2/c1-2-28-18-5-3-17(4-6-18)23-20-25-26-21(30-20)29-13-19(27)24-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,2,7-13H2,1H3,(H,23,25)(H,24,27)
InChIKeyIOAYNVNYOYYGMI-UHFFFAOYSA-N
XLogP4.86
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide 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

1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4805146
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41144667
N-(4-ethoxyphenyl)-4-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 23958785
N-(1-adamantyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798116
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 23876822
N-(1-adamantyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 1301353
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345573
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5003641
1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754356
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 7385368
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
4-ethoxy-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4135306

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 5214259) is N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCOc1ccc(Nc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1.
What is the InChIKey of N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is IOAYNVNYOYYGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-2-28-18-5-3-17(4-6-18)23-20-25-26-21(30-20)29-13-19(27)24-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,2,7-13H2,1H3,(H,23,25)(H,24,27).
What are the key properties of N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 444.63 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5214259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).