2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine

C33H30N4O4S — CID 69009525

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine
SMILESO=S(=O)(Cc1ccc(-c2ccccc2)cc1)N1CCC(C2=NC(c3ccc4c(c3)OCO4)C(c3ccccn3)=N2)CC1
InChIInChI=1S/C33H30N4O4S/c38-42(39,21-23-9-11-25(12-10-23)24-6-2-1-3-7-24)37-18-15-26(16-19-37)33-35-31(32(36-33)28-8-4-5-17-34-28)27-13-14-29-30(20-27)41-22-40-29/h1-14,17,20,26,31H,15-16,18-19,21-22H2
InChIKeyOTBUUZRTEWWWEU-UHFFFAOYSA-N
MW578.69 g/mol
LogP5.66
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine

2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine (PubChem CID 69009525) has the molecular formula C33H30N4O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine
PubChem CID69009525
Molecular FormulaC33H30N4O4S
Molecular Weight578.69 g/mol
Exact Mass578.20
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine
SMILESO=S(=O)(Cc1ccc(-c2ccccc2)cc1)N1CCC(C2=NC(c3ccc4c(c3)OCO4)C(c3ccccn3)=N2)CC1
InChIInChI=1S/C33H30N4O4S/c38-42(39,21-23-9-11-25(12-10-23)24-6-2-1-3-7-24)37-18-15-26(16-19-37)33-35-31(32(36-33)28-8-4-5-17-34-28)27-13-14-29-30(20-27)41-22-40-29/h1-14,17,20,26,31H,15-16,18-19,21-22H2
InChIKeyOTBUUZRTEWWWEU-UHFFFAOYSA-N
XLogP5.66
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine (CID 69009525) is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine is O=S(=O)(Cc1ccc(-c2ccccc2)cc1)N1CCC(C2=NC(c3ccc4c(c3)OCO4)C(c3ccccn3)=N2)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine?
The InChIKey is OTBUUZRTEWWWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S/c38-42(39,21-23-9-11-25(12-10-23)24-6-2-1-3-7-24)37-18-15-26(16-19-37)33-35-31(32(36-33)28-8-4-5-17-34-28)27-13-14-29-30(20-27)41-22-40-29/h1-14,17,20,26,31H,15-16,18-19,21-22H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine?
2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine has a molecular weight of 578.69 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(4-phenylphenyl)methylsulfonyl]piperidin-4-yl]-4H-imidazol-5-yl]pyridine is sourced from PubChem (CID 69009525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).