3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide

C23H29N3O3S — CID 42095841

IUPAC3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide
SMILESCC(=O)c1ccc(-c2nnc(CCC(=O)N(C)CC34CC5CC(CC(C5)C3)C4)o2)s1
InChIInChI=1S/C23H29N3O3S/c1-14(27)18-3-4-19(30-18)22-25-24-20(29-22)5-6-21(28)26(2)13-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-4,15-17H,5-13H2,1-2H3
InChIKeyDQBWLFWMZREEEY-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.61
Rot. Bonds7

About 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide

3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide (PubChem CID 42095841) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide
PubChem CID42095841
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide
SMILESCC(=O)c1ccc(-c2nnc(CCC(=O)N(C)CC34CC5CC(CC(C5)C3)C4)o2)s1
InChIInChI=1S/C23H29N3O3S/c1-14(27)18-3-4-19(30-18)22-25-24-20(29-22)5-6-21(28)26(2)13-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-4,15-17H,5-13H2,1-2H3
InChIKeyDQBWLFWMZREEEY-UHFFFAOYSA-N
XLogP4.61
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide?
The IUPAC name of 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide (CID 42095841) is 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide.
What is the SMILES notation for 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide?
The canonical SMILES for 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide is CC(=O)c1ccc(-c2nnc(CCC(=O)N(C)CC34CC5CC(CC(C5)C3)C4)o2)s1.
What is the InChIKey of 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide?
The InChIKey is DQBWLFWMZREEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-14(27)18-3-4-19(30-18)22-25-24-20(29-22)5-6-21(28)26(2)13-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-4,15-17H,5-13H2,1-2H3.
What are the key properties of 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide?
3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide has a molecular weight of 427.57 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide is sourced from PubChem (CID 42095841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).