2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H21N5O2S — CID 78889229

IUPAC2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)CSCc2coc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H21N5O2S/c23-13-18-7-4-8-24-21(18)27-11-9-26(10-12-27)20(28)16-30-15-19-14-29-22(25-19)17-5-2-1-3-6-17/h1-8,14H,9-12,15-16H2
InChIKeyXPBKUXHMXLQQRN-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.19
Rot. Bonds6

About 2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 78889229) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID78889229
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)CSCc2coc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H21N5O2S/c23-13-18-7-4-8-24-21(18)27-11-9-26(10-12-27)20(28)16-30-15-19-14-29-22(25-19)17-5-2-1-3-6-17/h1-8,14H,9-12,15-16H2
InChIKeyXPBKUXHMXLQQRN-UHFFFAOYSA-N
XLogP3.19
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 78889229) is 2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)CSCc2coc(-c3ccccc3)n2)CC1.
What is the InChIKey of 2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is XPBKUXHMXLQQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c23-13-18-7-4-8-24-21(18)27-11-9-26(10-12-27)20(28)16-30-15-19-14-29-22(25-19)17-5-2-1-3-6-17/h1-8,14H,9-12,15-16H2.
What are the key properties of 2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 419.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78889229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).