5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C20H26N4O2S — CID 167986052

IUPAC5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CN3CCC[C@@H]4[C@H](O)C(C)(C)[C@@H]43)s2)cc1
InChIInChI=1S/C20H26N4O2S/c1-12-6-8-13(9-7-12)21-18(26)19-23-22-15(27-19)11-24-10-4-5-14-16(24)20(2,3)17(14)25/h6-9,14,16-17,25H,4-5,10-11H2,1-3H3,(H,21,26)/t14-,16+,17-/m0/s1
InChIKeyCTXWVFUWPZXBOH-UAGQMJEPSA-N
MW386.52 g/mol
LogP3.08
Rot. Bonds4

About 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 167986052) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID167986052
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CN3CCC[C@@H]4[C@H](O)C(C)(C)[C@@H]43)s2)cc1
InChIInChI=1S/C20H26N4O2S/c1-12-6-8-13(9-7-12)21-18(26)19-23-22-15(27-19)11-24-10-4-5-14-16(24)20(2,3)17(14)25/h6-9,14,16-17,25H,4-5,10-11H2,1-3H3,(H,21,26)/t14-,16+,17-/m0/s1
InChIKeyCTXWVFUWPZXBOH-UAGQMJEPSA-N
XLogP3.08
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 18137854
5-[[2-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 75500421
5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810299
5-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 110019399
N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 97074896
N-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 43052579
N-(4-methylphenyl)-5-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319449
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379
5-[(2S)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070304
N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330816
5-[4-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 167986052) is 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(CN3CCC[C@@H]4[C@H](O)C(C)(C)[C@@H]43)s2)cc1.
What is the InChIKey of 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CTXWVFUWPZXBOH-UAGQMJEPSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-12-6-8-13(9-7-12)21-18(26)19-23-22-15(27-19)11-24-10-4-5-14-16(24)20(2,3)17(14)25/h6-9,14,16-17,25H,4-5,10-11H2,1-3H3,(H,21,26)/t14-,16+,17-/m0/s1.
What are the key properties of 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 167986052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).