3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid

C33H30N4O4S — CID 10167898

IUPAC3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid
SMILESCc1sc(-c2ccc(-c3ccccc3)nc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccccn2)c1
InChIInChI=1S/C33H30N4O4S/c1-22-28(37-33(42-22)25-11-14-29(35-20-25)24-7-3-2-4-8-24)16-18-41-27-13-10-23(12-15-31(38)39)26(19-27)21-36-32(40)30-9-5-6-17-34-30/h2-11,13-14,17,19-20H,12,15-16,18,21H2,1H3,(H,36,40)(H,38,39)
InChIKeyHVCQABZIXIPBKK-UHFFFAOYSA-N
MW578.69 g/mol
LogP6.14
Rot. Bonds12

About 3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid

3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid (PubChem CID 10167898) has the molecular formula C33H30N4O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is 3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid
PubChem CID10167898
Molecular FormulaC33H30N4O4S
Molecular Weight578.69 g/mol
Exact Mass578.20
IUPAC Name3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid
SMILESCc1sc(-c2ccc(-c3ccccc3)nc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccccn2)c1
InChIInChI=1S/C33H30N4O4S/c1-22-28(37-33(42-22)25-11-14-29(35-20-25)24-7-3-2-4-8-24)16-18-41-27-13-10-23(12-15-31(38)39)26(19-27)21-36-32(40)30-9-5-6-17-34-30/h2-11,13-14,17,19-20H,12,15-16,18,21H2,1H3,(H,36,40)(H,38,39)
InChIKeyHVCQABZIXIPBKK-UHFFFAOYSA-N
XLogP6.14
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid (CID 10167898) is 3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid is Cc1sc(-c2ccc(-c3ccccc3)nc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccccn2)c1.
What is the InChIKey of 3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
The InChIKey is HVCQABZIXIPBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S/c1-22-28(37-33(42-22)25-11-14-29(35-20-25)24-7-3-2-4-8-24)16-18-41-27-13-10-23(12-15-31(38)39)26(19-27)21-36-32(40)30-9-5-6-17-34-30/h2-11,13-14,17,19-20H,12,15-16,18,21H2,1H3,(H,36,40)(H,38,39).
What are the key properties of 3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 578.69 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 10167898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).