2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid

C15H19N3O3S — CID 68918617

IUPAC2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESNC(=O)N(c1ncc(C(=O)O)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19N3O3S/c16-13(21)18(14-17-7-11(22-14)12(19)20)15-4-8-1-9(5-15)3-10(2-8)6-15/h7-10H,1-6H2,(H2,16,21)(H,19,20)
InChIKeyXESSMJGEFQXPRR-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.70
Rot. Bonds3

About 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid

2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 68918617) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID68918617
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESNC(=O)N(c1ncc(C(=O)O)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19N3O3S/c16-13(21)18(14-17-7-11(22-14)12(19)20)15-4-8-1-9(5-15)3-10(2-8)6-15/h7-10H,1-6H2,(H2,16,21)(H,19,20)
InChIKeyXESSMJGEFQXPRR-UHFFFAOYSA-N
XLogP2.70
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid (CID 68918617) is 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid is NC(=O)N(c1ncc(C(=O)O)s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XESSMJGEFQXPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c16-13(21)18(14-17-7-11(22-14)12(19)20)15-4-8-1-9(5-15)3-10(2-8)6-15/h7-10H,1-6H2,(H2,16,21)(H,19,20).
What are the key properties of 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid?
2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68918617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).