4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C24H24N4O3S — CID 162757043

IUPAC4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2cnn(C(C)(C)C)c2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H24N4O3S/c1-15-22(32-21(26-15)14-31-18-12-25-28(13-18)24(2,3)4)20-7-5-6-19(27-20)16-8-10-17(11-9-16)23(29)30/h5-13H,14H2,1-4H3,(H,29,30)
InChIKeyFFNDPALKPPMPIP-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.41
Rot. Bonds6

About 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757043) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757043
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2cnn(C(C)(C)C)c2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H24N4O3S/c1-15-22(32-21(26-15)14-31-18-12-25-28(13-18)24(2,3)4)20-7-5-6-19(27-20)16-8-10-17(11-9-16)23(29)30/h5-13H,14H2,1-4H3,(H,29,30)
InChIKeyFFNDPALKPPMPIP-UHFFFAOYSA-N
XLogP5.41
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

US20230348450, Example 60
CID 162757031
US20230348450, Example 18
CID 162757113
US20230348450, Example 65
CID 162757050
US20230348450, Example 61
CID 162757355
2-Fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
CID 162757319
US20230348450, Example 57
CID 162757393
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(pyrazol-1-ylmethyl)benzoate
CID 55503365
[1-[6-(5-methyl-2-phenyl-4-thiazolylmethoxy)-3-pyridylmethyl]-3-phenyl-1H-pyrazol-4-yl]acetic acid
CID 69420186
2-[3-Phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid
CID 69422327
[3-phenyl-1-[6-(2-phenyl-4-thiazolylmethoxy)-3-pyridylmethyl]-1H-pyrazol-4-yl]acetic acid
CID 69422951
2-[1-[[6-[(5-Methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid
CID 70124664
ethyl [1-[6-(5-methyl-2-phenyl-4-thiazolylmethoxy)-3-pyridylmethyl]-3-phenyl-1H-pyrazol-4-yl]acetate
CID 86760434

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757043) is 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COc2cnn(C(C)(C)C)c2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is FFNDPALKPPMPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-22(32-21(26-15)14-31-18-12-25-28(13-18)24(2,3)4)20-7-5-6-19(27-20)16-8-10-17(11-9-16)23(29)30/h5-13H,14H2,1-4H3,(H,29,30).
What are the key properties of 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 448.55 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[(1-tert-butylpyrazol-4-yl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).