4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

C23H24N2O3S — CID 162757272

IUPAC4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNC2CCOCC2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H24N2O3S/c1-15-22(29-21(25-15)14-24-20-9-11-28-12-10-20)19-4-2-3-18(13-19)16-5-7-17(8-6-16)23(26)27/h2-8,13,20,24H,9-12,14H2,1H3,(H,26,27)
InChIKeyAFMMGBZAORBHQC-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.75
Rot. Bonds6

About 4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757272) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757272
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNC2CCOCC2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H24N2O3S/c1-15-22(29-21(25-15)14-24-20-9-11-28-12-10-20)19-4-2-3-18(13-19)16-5-7-17(8-6-16)23(26)27/h2-8,13,20,24H,9-12,14H2,1H3,(H,26,27)
InChIKeyAFMMGBZAORBHQC-UHFFFAOYSA-N
XLogP4.75
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757272) is 4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(CNC2CCOCC2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is AFMMGBZAORBHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-15-22(29-21(25-15)14-24-20-9-11-28-12-10-20)19-4-2-3-18(13-19)16-5-7-17(8-6-16)23(26)27/h2-8,13,20,24H,9-12,14H2,1H3,(H,26,27).
What are the key properties of 4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 408.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-methyl-2-[(oxan-4-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).