4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole

C23H22N4O2S2 — CID 166358031

IUPAC4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccc(-n2cccc2)cc1)N1CCC(c2nc(-c3ccncc3)cs2)CC1
InChIInChI=1S/C23H22N4O2S2/c28-31(29,21-5-3-20(4-6-21)26-13-1-2-14-26)27-15-9-19(10-16-27)23-25-22(17-30-23)18-7-11-24-12-8-18/h1-8,11-14,17,19H,9-10,15-16H2
InChIKeyBJBVRMVNYAGQLZ-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.56
Rot. Bonds5

About 4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole

4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole (PubChem CID 166358031) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole
PubChem CID166358031
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccc(-n2cccc2)cc1)N1CCC(c2nc(-c3ccncc3)cs2)CC1
InChIInChI=1S/C23H22N4O2S2/c28-31(29,21-5-3-20(4-6-21)26-13-1-2-14-26)27-15-9-19(10-16-27)23-25-22(17-30-23)18-7-11-24-12-8-18/h1-8,11-14,17,19H,9-10,15-16H2
InChIKeyBJBVRMVNYAGQLZ-UHFFFAOYSA-N
XLogP4.56
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole (CID 166358031) is 4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole is O=S(=O)(c1ccc(-n2cccc2)cc1)N1CCC(c2nc(-c3ccncc3)cs2)CC1.
What is the InChIKey of 4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole?
The InChIKey is BJBVRMVNYAGQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c28-31(29,21-5-3-20(4-6-21)26-13-1-2-14-26)27-15-9-19(10-16-27)23-25-22(17-30-23)18-7-11-24-12-8-18/h1-8,11-14,17,19H,9-10,15-16H2.
What are the key properties of 4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole?
4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole has a molecular weight of 450.59 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-2-[1-(4-pyrrol-1-ylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 166358031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).