2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

C23H30N2O2S — CID 18532839

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C23H30N2O2S/c1-14-18(15(2)27-25-14)13-28-19-9-7-6-8-17(19)21(26)24-20-12-16-10-11-23(20,5)22(16,3)4/h6-9,16,20H,10-13H2,1-5H3,(H,24,26)/t16-,20-,23-/m0/s1
InChIKeyFXVOSWNKQHJNJC-GRWTVWFQSA-N
MW398.57 g/mol
LogP5.53
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 18532839) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID18532839
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C23H30N2O2S/c1-14-18(15(2)27-25-14)13-28-19-9-7-6-8-17(19)21(26)24-20-12-16-10-11-23(20,5)22(16,3)4/h6-9,16,20H,10-13H2,1-5H3,(H,24,26)/t16-,20-,23-/m0/s1
InChIKeyFXVOSWNKQHJNJC-GRWTVWFQSA-N
XLogP5.53
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide with MolForge

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Related Compounds

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CID 39480889
5-methyl-3-phenyl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,2-oxazole-4-carboxamide
CID 18532251
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CID 26918414
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
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CID 55806159
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562671
N-(2-amino-1-cyclohexylethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119591141
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 47005068
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 18532839) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)N[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is FXVOSWNKQHJNJC-GRWTVWFQSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-14-18(15(2)27-25-14)13-28-19-9-7-6-8-17(19)21(26)24-20-12-16-10-11-23(20,5)22(16,3)4/h6-9,16,20H,10-13H2,1-5H3,(H,24,26)/t16-,20-,23-/m0/s1.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 398.57 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 18532839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).