2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide

C15H19BrN2OS — CID 98125965

IUPAC2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nccs1
InChIInChI=1S/C15H19BrN2OS/c16-15-6-10-3-11(7-15)5-14(4-10,9-15)8-12(19)18-13-17-1-2-20-13/h1-2,10-11H,3-9H2,(H,17,18,19)/t10-,11-,14?,15?/m1/s1
InChIKeyRGRGPPANYBVCPS-ASNHAOSHSA-N
MW355.30 g/mol
LogP4.21
Rot. Bonds3

About 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide

2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 98125965) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID98125965
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nccs1
InChIInChI=1S/C15H19BrN2OS/c16-15-6-10-3-11(7-15)5-14(4-10,9-15)8-12(19)18-13-17-1-2-20-13/h1-2,10-11H,3-9H2,(H,17,18,19)/t10-,11-,14?,15?/m1/s1
InChIKeyRGRGPPANYBVCPS-ASNHAOSHSA-N
XLogP4.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide (CID 98125965) is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nccs1.
What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is RGRGPPANYBVCPS-ASNHAOSHSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c16-15-6-10-3-11(7-15)5-14(4-10,9-15)8-12(19)18-13-17-1-2-20-13/h1-2,10-11H,3-9H2,(H,17,18,19)/t10-,11-,14?,15?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 355.30 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 98125965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).