1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide

C26H23N5O3S — CID 55629250

IUPAC1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
SMILESN#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccc(SCc3cccnc3)cc2)CC1
InChIInChI=1S/C26H23N5O3S/c27-15-22-26(34-25(30-22)23-4-2-14-33-23)31-12-9-19(10-13-31)24(32)29-20-5-7-21(8-6-20)35-17-18-3-1-11-28-16-18/h1-8,11,14,16,19H,9-10,12-13,17H2,(H,29,32)
InChIKeyJIZQQILBPIAEHC-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.35
Rot. Bonds7

About 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide

1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide (PubChem CID 55629250) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
PubChem CID55629250
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Name1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
SMILESN#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccc(SCc3cccnc3)cc2)CC1
InChIInChI=1S/C26H23N5O3S/c27-15-22-26(34-25(30-22)23-4-2-14-33-23)31-12-9-19(10-13-31)24(32)29-20-5-7-21(8-6-20)35-17-18-3-1-11-28-16-18/h1-8,11,14,16,19H,9-10,12-13,17H2,(H,29,32)
InChIKeyJIZQQILBPIAEHC-UHFFFAOYSA-N
XLogP5.35
TPSA108.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide (CID 55629250) is 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide is N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccc(SCc3cccnc3)cc2)CC1.
What is the InChIKey of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide?
The InChIKey is JIZQQILBPIAEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c27-15-22-26(34-25(30-22)23-4-2-14-33-23)31-12-9-19(10-13-31)24(32)29-20-5-7-21(8-6-20)35-17-18-3-1-11-28-16-18/h1-8,11,14,16,19H,9-10,12-13,17H2,(H,29,32).
What are the key properties of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide?
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 55629250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).