3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid

C24H22N4O3S — CID 164706744

IUPAC3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2nc(-c3ccc(-c4cnco4)cc3)c(-c3cccnc3)s2)C1
InChIInChI=1S/C24H22N4O3S/c1-24(22(29)30)9-3-11-28(14-24)23-27-20(21(32-23)18-4-2-10-25-12-18)17-7-5-16(6-8-17)19-13-26-15-31-19/h2,4-8,10,12-13,15H,3,9,11,14H2,1H3,(H,29,30)
InChIKeyUQFHNMZRCNSNAH-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.22
Rot. Bonds5

About 3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid

3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid (PubChem CID 164706744) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
PubChem CID164706744
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2nc(-c3ccc(-c4cnco4)cc3)c(-c3cccnc3)s2)C1
InChIInChI=1S/C24H22N4O3S/c1-24(22(29)30)9-3-11-28(14-24)23-27-20(21(32-23)18-4-2-10-25-12-18)17-7-5-16(6-8-17)19-13-26-15-31-19/h2,4-8,10,12-13,15H,3,9,11,14H2,1H3,(H,29,30)
InChIKeyUQFHNMZRCNSNAH-UHFFFAOYSA-N
XLogP5.22
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid (CID 164706744) is 3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(c2nc(-c3ccc(-c4cnco4)cc3)c(-c3cccnc3)s2)C1.
What is the InChIKey of 3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
The InChIKey is UQFHNMZRCNSNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-24(22(29)30)9-3-11-28(14-24)23-27-20(21(32-23)18-4-2-10-25-12-18)17-7-5-16(6-8-17)19-13-26-15-31-19/h2,4-8,10,12-13,15H,3,9,11,14H2,1H3,(H,29,30).
What are the key properties of 3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid has a molecular weight of 446.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164706744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).