2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid

C15H19N3O3S — CID 25225458

IUPAC2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(Nc1ncc(C(=O)O)s1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19N3O3S/c19-12(20)11-7-16-14(22-11)17-13(21)18-15-4-8-1-9(5-15)3-10(2-8)6-15/h7-10H,1-6H2,(H,19,20)(H2,16,17,18,21)
InChIKeyPWYMYVYWPIMRGX-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.93
Rot. Bonds3

About 2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid

2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 25225458) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID25225458
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(Nc1ncc(C(=O)O)s1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19N3O3S/c19-12(20)11-7-16-14(22-11)17-13(21)18-15-4-8-1-9(5-15)3-10(2-8)6-15/h7-10H,1-6H2,(H,19,20)(H2,16,17,18,21)
InChIKeyPWYMYVYWPIMRGX-UHFFFAOYSA-N
XLogP2.93
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid (CID 25225458) is 2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid is O=C(Nc1ncc(C(=O)O)s1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PWYMYVYWPIMRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-12(20)11-7-16-14(22-11)17-13(21)18-15-4-8-1-9(5-15)3-10(2-8)6-15/h7-10H,1-6H2,(H,19,20)(H2,16,17,18,21).
What are the key properties of 2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid?
2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylcarbamoylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25225458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).