2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid

C28H24N4O3S — CID 69420186

IUPAC2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1sc(-c2ccccc2)nc1COc1ccc(Cn2cc(CC(=O)O)c(-c3ccccc3)n2)cn1
InChIInChI=1S/C28H24N4O3S/c1-19-24(30-28(36-19)22-10-6-3-7-11-22)18-35-25-13-12-20(15-29-25)16-32-17-23(14-26(33)34)27(31-32)21-8-4-2-5-9-21/h2-13,15,17H,14,16,18H2,1H3,(H,33,34)
InChIKeyFWPHXGPDJWVXOJ-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.63
Rot. Bonds9

About 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid

2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 69420186) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid
PubChem CID69420186
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1sc(-c2ccccc2)nc1COc1ccc(Cn2cc(CC(=O)O)c(-c3ccccc3)n2)cn1
InChIInChI=1S/C28H24N4O3S/c1-19-24(30-28(36-19)22-10-6-3-7-11-22)18-35-25-13-12-20(15-29-25)16-32-17-23(14-26(33)34)27(31-32)21-8-4-2-5-9-21/h2-13,15,17H,14,16,18H2,1H3,(H,33,34)
InChIKeyFWPHXGPDJWVXOJ-UHFFFAOYSA-N
XLogP5.63
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid (CID 69420186) is 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid is Cc1sc(-c2ccccc2)nc1COc1ccc(Cn2cc(CC(=O)O)c(-c3ccccc3)n2)cn1.
What is the InChIKey of 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is FWPHXGPDJWVXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-19-24(30-28(36-19)22-10-6-3-7-11-22)18-35-25-13-12-20(15-29-25)16-32-17-23(14-26(33)34)27(31-32)21-8-4-2-5-9-21/h2-13,15,17H,14,16,18H2,1H3,(H,33,34).
What are the key properties of 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid?
2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid has a molecular weight of 496.59 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 69420186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).