2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C17H16F3N5O2S — CID 38745961

IUPAC2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)o1
InChIInChI=1S/C17H16F3N5O2S/c1-11-23-13(8-21)16(27-11)25-6-4-24(5-7-25)15(26)10-28-14-3-2-12(9-22-14)17(18,19)20/h2-3,9H,4-7,10H2,1H3
InChIKeyJOTLSQWMZORRFY-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.71
Rot. Bonds4

About 2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 38745961) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID38745961
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)o1
InChIInChI=1S/C17H16F3N5O2S/c1-11-23-13(8-21)16(27-11)25-6-4-24(5-7-25)15(26)10-28-14-3-2-12(9-22-14)17(18,19)20/h2-3,9H,4-7,10H2,1H3
InChIKeyJOTLSQWMZORRFY-UHFFFAOYSA-N
XLogP2.71
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 38745961) is 2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)o1.
What is the InChIKey of 2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is JOTLSQWMZORRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-11-23-13(8-21)16(27-11)25-6-4-24(5-7-25)15(26)10-28-14-3-2-12(9-22-14)17(18,19)20/h2-3,9H,4-7,10H2,1H3.
What are the key properties of 2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 411.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38745961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).