5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid

C14H20N2O2S — CID 64629094

IUPAC5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC12CCC(C1)C(C)(C)C2Nc1scnc1C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-13(2)8-4-5-14(3,6-8)12(13)16-10-9(11(17)18)15-7-19-10/h7-8,12,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyXKTZTSCIFPIGND-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.47
Rot. Bonds3

About 5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid

5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 64629094) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID64629094
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC12CCC(C1)C(C)(C)C2Nc1scnc1C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-13(2)8-4-5-14(3,6-8)12(13)16-10-9(11(17)18)15-7-19-10/h7-8,12,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyXKTZTSCIFPIGND-UHFFFAOYSA-N
XLogP3.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid (CID 64629094) is 5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid is CC12CCC(C1)C(C)(C)C2Nc1scnc1C(=O)O.
What is the InChIKey of 5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XKTZTSCIFPIGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-13(2)8-4-5-14(3,6-8)12(13)16-10-9(11(17)18)15-7-19-10/h7-8,12,16H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid?
5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64629094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).