2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide

C21H26N2O2 — CID 157093558

IUPAC2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide
SMILESCc1cc2nc(NC(=O)CC3C4CC5CC(C4)CC3C5)oc2cc1C
InChIInChI=1S/C21H26N2O2/c1-11-3-18-19(4-12(11)2)25-21(22-18)23-20(24)10-17-15-6-13-5-14(8-15)9-16(17)7-13/h3-4,13-17H,5-10H2,1-2H3,(H,22,23,24)
InChIKeyDTVKIHVFQDVPQU-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.85
Rot. Bonds3

About 2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide

2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide (PubChem CID 157093558) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide
PubChem CID157093558
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide
SMILESCc1cc2nc(NC(=O)CC3C4CC5CC(C4)CC3C5)oc2cc1C
InChIInChI=1S/C21H26N2O2/c1-11-3-18-19(4-12(11)2)25-21(22-18)23-20(24)10-17-15-6-13-5-14(8-15)9-16(17)7-13/h3-4,13-17H,5-10H2,1-2H3,(H,22,23,24)
InChIKeyDTVKIHVFQDVPQU-UHFFFAOYSA-N
XLogP4.85
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide?
The IUPAC name of 2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide (CID 157093558) is 2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide?
The canonical SMILES for 2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide is Cc1cc2nc(NC(=O)CC3C4CC5CC(C4)CC3C5)oc2cc1C.
What is the InChIKey of 2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide?
The InChIKey is DTVKIHVFQDVPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-11-3-18-19(4-12(11)2)25-21(22-18)23-20(24)10-17-15-6-13-5-14(8-15)9-16(17)7-13/h3-4,13-17H,5-10H2,1-2H3,(H,22,23,24).
What are the key properties of 2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide?
2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide has a molecular weight of 338.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide is sourced from PubChem (CID 157093558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).