3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C31H31N3O5S — CID 67209523

IUPAC3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(OC3CCOCC3)nc2)cs1
InChIInChI=1S/C31H31N3O5S/c1-34(30(37)23(18-29(35)36)17-21-7-3-2-4-8-21)31-33-27(20-40-31)26-10-6-5-9-25(26)22-11-12-28(32-19-22)39-24-13-15-38-16-14-24/h2-12,19-20,23-24H,13-18H2,1H3,(H,35,36)
InChIKeyODABMKIOQTUMNE-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.73
Rot. Bonds10

About 3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67209523) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is 3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID67209523
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC Name3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(OC3CCOCC3)nc2)cs1
InChIInChI=1S/C31H31N3O5S/c1-34(30(37)23(18-29(35)36)17-21-7-3-2-4-8-21)31-33-27(20-40-31)26-10-6-5-9-25(26)22-11-12-28(32-19-22)39-24-13-15-38-16-14-24/h2-12,19-20,23-24H,13-18H2,1H3,(H,35,36)
InChIKeyODABMKIOQTUMNE-UHFFFAOYSA-N
XLogP5.73
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67209523) is 3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(OC3CCOCC3)nc2)cs1.
What is the InChIKey of 3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ODABMKIOQTUMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-34(30(37)23(18-29(35)36)17-21-7-3-2-4-8-21)31-33-27(20-40-31)26-10-6-5-9-25(26)22-11-12-28(32-19-22)39-24-13-15-38-16-14-24/h2-12,19-20,23-24H,13-18H2,1H3,(H,35,36).
What are the key properties of 3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 557.67 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[methyl-[4-[2-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67209523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).