2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine

C25H28N4OS — CID 42341387

IUPAC2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine
SMILESCOc1cccc(Cc2nc3cccnc3n2C2CCN(Cc3ccc(C)s3)CC2)c1
InChIInChI=1S/C25H28N4OS/c1-18-8-9-22(31-18)17-28-13-10-20(11-14-28)29-24(27-23-7-4-12-26-25(23)29)16-19-5-3-6-21(15-19)30-2/h3-9,12,15,20H,10-11,13-14,16-17H2,1-2H3
InChIKeyCOAOUBXLPQWKEA-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.24
Rot. Bonds6

About 2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine

2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine (PubChem CID 42341387) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine
PubChem CID42341387
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine
SMILESCOc1cccc(Cc2nc3cccnc3n2C2CCN(Cc3ccc(C)s3)CC2)c1
InChIInChI=1S/C25H28N4OS/c1-18-8-9-22(31-18)17-28-13-10-20(11-14-28)29-24(27-23-7-4-12-26-25(23)29)16-19-5-3-6-21(15-19)30-2/h3-9,12,15,20H,10-11,13-14,16-17H2,1-2H3
InChIKeyCOAOUBXLPQWKEA-UHFFFAOYSA-N
XLogP5.24
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine (CID 42341387) is 2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine is COc1cccc(Cc2nc3cccnc3n2C2CCN(Cc3ccc(C)s3)CC2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine?
The InChIKey is COAOUBXLPQWKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-18-8-9-22(31-18)17-28-13-10-20(11-14-28)29-24(27-23-7-4-12-26-25(23)29)16-19-5-3-6-21(15-19)30-2/h3-9,12,15,20H,10-11,13-14,16-17H2,1-2H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine?
2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine has a molecular weight of 432.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 42341387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).