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

C22H23N3O3S — CID 162757110

IUPAC4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H23N3O3S/c1-13-19(29-18(24-13)12-23-21(28)22(2,3)4)17-7-5-6-16(25-17)14-8-10-15(11-9-14)20(26)27/h5-11H,12H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyFQTMOXPIWHFQPR-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.54
Rot. Bonds5

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

4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757110) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757110
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H23N3O3S/c1-13-19(29-18(24-13)12-23-21(28)22(2,3)4)17-7-5-6-16(25-17)14-8-10-15(11-9-14)20(26)27/h5-11H,12H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyFQTMOXPIWHFQPR-UHFFFAOYSA-N
XLogP4.54
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757110) is 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is FQTMOXPIWHFQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-13-19(29-18(24-13)12-23-21(28)22(2,3)4)17-7-5-6-16(25-17)14-8-10-15(11-9-14)20(26)27/h5-11H,12H2,1-4H3,(H,23,28)(H,26,27).
What are the key properties of 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 409.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).