2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid

C16H22N2O2S — CID 80569218

IUPAC2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(Nc1nc(C(=O)O)cs1)(C3)C2
InChIInChI=1S/C16H22N2O2S/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)18-13-17-11(6-21-13)12(19)20/h6,10H,3-5,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPZBADNPOGYSBKO-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.00
Rot. Bonds3

About 2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid

2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80569218) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID80569218
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(Nc1nc(C(=O)O)cs1)(C3)C2
InChIInChI=1S/C16H22N2O2S/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)18-13-17-11(6-21-13)12(19)20/h6,10H,3-5,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPZBADNPOGYSBKO-UHFFFAOYSA-N
XLogP4.00
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid (CID 80569218) is 2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid is CC12CC3CC(C)(C1)CC(Nc1nc(C(=O)O)cs1)(C3)C2.
What is the InChIKey of 2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PZBADNPOGYSBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-14-3-10-4-15(2,7-14)9-16(5-10,8-14)18-13-17-11(6-21-13)12(19)20/h6,10H,3-5,7-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid?
2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 306.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-adamantyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80569218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).