1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide

C23H21FN4O3S — CID 55600656

IUPAC1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
SMILESN#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NC2CCSc3ccc(F)cc32)CC1
InChIInChI=1S/C23H21FN4O3S/c24-15-3-4-20-16(12-15)17(7-11-32-20)26-21(29)14-5-8-28(9-6-14)23-18(13-25)27-22(31-23)19-2-1-10-30-19/h1-4,10,12,14,17H,5-9,11H2,(H,26,29)
InChIKeyMOADERNZBRLUAR-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.52
Rot. Bonds4

About 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide

1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide (PubChem CID 55600656) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
PubChem CID55600656
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
SMILESN#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NC2CCSc3ccc(F)cc32)CC1
InChIInChI=1S/C23H21FN4O3S/c24-15-3-4-20-16(12-15)17(7-11-32-20)26-21(29)14-5-8-28(9-6-14)23-18(13-25)27-22(31-23)19-2-1-10-30-19/h1-4,10,12,14,17H,5-9,11H2,(H,26,29)
InChIKeyMOADERNZBRLUAR-UHFFFAOYSA-N
XLogP4.52
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide (CID 55600656) is 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide is N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NC2CCSc3ccc(F)cc32)CC1.
What is the InChIKey of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide?
The InChIKey is MOADERNZBRLUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c24-15-3-4-20-16(12-15)17(7-11-32-20)26-21(29)14-5-8-28(9-6-14)23-18(13-25)27-22(31-23)19-2-1-10-30-19/h1-4,10,12,14,17H,5-9,11H2,(H,26,29).
What are the key properties of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide?
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55600656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).