3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole

C27H29N3O2S2 — CID 90791655

IUPAC3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole
SMILESO=S(=O)(CCc1ccccn1)N1CCC(C2SC=CN2c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C27H29N3O2S2/c31-34(32,21-15-24-10-6-7-16-28-24)29-17-13-23(14-18-29)27-30(19-20-33-27)26-12-5-4-11-25(26)22-8-2-1-3-9-22/h1-12,16,19-20,23,27H,13-15,17-18,21H2
InChIKeyZCNJPPOQFGJMGW-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.38
Rot. Bonds7

About 3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole

3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole (PubChem CID 90791655) has the molecular formula C27H29N3O2S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole.

Molecular Properties

Compound Name3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole
PubChem CID90791655
Molecular FormulaC27H29N3O2S2
Molecular Weight491.68 g/mol
Exact Mass491.17
IUPAC Name3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole
SMILESO=S(=O)(CCc1ccccn1)N1CCC(C2SC=CN2c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C27H29N3O2S2/c31-34(32,21-15-24-10-6-7-16-28-24)29-17-13-23(14-18-29)27-30(19-20-33-27)26-12-5-4-11-25(26)22-8-2-1-3-9-22/h1-12,16,19-20,23,27H,13-15,17-18,21H2
InChIKeyZCNJPPOQFGJMGW-UHFFFAOYSA-N
XLogP5.38
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole?
The IUPAC name of 3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole (CID 90791655) is 3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole.
What is the SMILES notation for 3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole?
The canonical SMILES for 3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole is O=S(=O)(CCc1ccccn1)N1CCC(C2SC=CN2c2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole?
The InChIKey is ZCNJPPOQFGJMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S2/c31-34(32,21-15-24-10-6-7-16-28-24)29-17-13-23(14-18-29)27-30(19-20-33-27)26-12-5-4-11-25(26)22-8-2-1-3-9-22/h1-12,16,19-20,23,27H,13-15,17-18,21H2.
What are the key properties of 3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole?
3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole has a molecular weight of 491.68 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylphenyl)-2-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]-2H-1,3-thiazole is sourced from PubChem (CID 90791655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).