4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid

C20H18N2O3S — CID 59160922

IUPAC4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid
SMILESO=C(O)c1ccc(C2(c3nc(-c4cccnc4)cs3)CCOCC2)cc1
InChIInChI=1S/C20H18N2O3S/c23-18(24)14-3-5-16(6-4-14)20(7-10-25-11-8-20)19-22-17(13-26-19)15-2-1-9-21-12-15/h1-6,9,12-13H,7-8,10-11H2,(H,23,24)
InChIKeyVWNIJLABCCKZAP-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.00
Rot. Bonds4

About 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid

4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid (PubChem CID 59160922) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid
PubChem CID59160922
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid
SMILESO=C(O)c1ccc(C2(c3nc(-c4cccnc4)cs3)CCOCC2)cc1
InChIInChI=1S/C20H18N2O3S/c23-18(24)14-3-5-16(6-4-14)20(7-10-25-11-8-20)19-22-17(13-26-19)15-2-1-9-21-12-15/h1-6,9,12-13H,7-8,10-11H2,(H,23,24)
InChIKeyVWNIJLABCCKZAP-UHFFFAOYSA-N
XLogP4.00
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminophenyl)-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzamide
CID 59160914
4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid
CID 66619527
4-morpholin-4-yl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 162386909
2-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-4-carboxylic acid
CID 104826784
4-pyridin-3-ylbenzoic acid;hydrochloride
CID 69483183
5-(2-pyridin-3-yl-1,3-thiazol-4-yl)furan-3-carboxylic acid
CID 63355636
4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
CID 177307387
3-morpholin-4-ylsulfonyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 4852314
(2R)-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 141220899
4-morpholin-4-yl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 59817867
3-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanoic acid
CID 82116416
4-(4-pyridin-3-yl-1,3-thiazol-2-yl)butan-1-ol
CID 116968662

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid?
The IUPAC name of 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid (CID 59160922) is 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid is O=C(O)c1ccc(C2(c3nc(-c4cccnc4)cs3)CCOCC2)cc1.
What is the InChIKey of 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid?
The InChIKey is VWNIJLABCCKZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-18(24)14-3-5-16(6-4-14)20(7-10-25-11-8-20)19-22-17(13-26-19)15-2-1-9-21-12-15/h1-6,9,12-13H,7-8,10-11H2,(H,23,24).
What are the key properties of 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid?
4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid has a molecular weight of 366.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzoic acid is sourced from PubChem (CID 59160922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).