2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile

C29H29N3O3S — CID 10124464

IUPAC2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
SMILESCC(C)(Cc1ccc(Oc2ncccc2C#N)cc1)NCC(O)COc1ccccc1-c1cccs1
InChIInChI=1S/C29H29N3O3S/c1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27/h3-16,23,32-33H,17,19-20H2,1-2H3
InChIKeyWIKLBKJBYSBYLL-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.82
Rot. Bonds11

About 2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile

2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile (PubChem CID 10124464) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
PubChem CID10124464
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC Name2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
SMILESCC(C)(Cc1ccc(Oc2ncccc2C#N)cc1)NCC(O)COc1ccccc1-c1cccs1
InChIInChI=1S/C29H29N3O3S/c1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27/h3-16,23,32-33H,17,19-20H2,1-2H3
InChIKeyWIKLBKJBYSBYLL-UHFFFAOYSA-N
XLogP5.82
TPSA87.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile (CID 10124464) is 2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile is CC(C)(Cc1ccc(Oc2ncccc2C#N)cc1)NCC(O)COc1ccccc1-c1cccs1.
What is the InChIKey of 2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile?
The InChIKey is WIKLBKJBYSBYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27/h3-16,23,32-33H,17,19-20H2,1-2H3.
What are the key properties of 2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile?
2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile has a molecular weight of 499.64 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 10124464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).