1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide

C25H21FN4O3S — CID 46438861

IUPAC1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide
SMILESN#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NC(c2ccc(F)cc2)c2cccs2)CC1
InChIInChI=1S/C25H21FN4O3S/c26-18-7-5-16(6-8-18)22(21-4-2-14-34-21)29-23(31)17-9-11-30(12-10-17)25-19(15-27)28-24(33-25)20-3-1-13-32-20/h1-8,13-14,17,22H,9-12H2,(H,29,31)
InChIKeyXULUKSMLNOGJKX-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.13
Rot. Bonds6

About 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide

1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide (PubChem CID 46438861) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide
PubChem CID46438861
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide
SMILESN#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NC(c2ccc(F)cc2)c2cccs2)CC1
InChIInChI=1S/C25H21FN4O3S/c26-18-7-5-16(6-8-18)22(21-4-2-14-34-21)29-23(31)17-9-11-30(12-10-17)25-19(15-27)28-24(33-25)20-3-1-13-32-20/h1-8,13-14,17,22H,9-12H2,(H,29,31)
InChIKeyXULUKSMLNOGJKX-UHFFFAOYSA-N
XLogP5.13
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.13
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-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide (CID 46438861) is 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide is N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NC(c2ccc(F)cc2)c2cccs2)CC1.
What is the InChIKey of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide?
The InChIKey is XULUKSMLNOGJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c26-18-7-5-16(6-8-18)22(21-4-2-14-34-21)29-23(31)17-9-11-30(12-10-17)25-19(15-27)28-24(33-25)20-3-1-13-32-20/h1-8,13-14,17,22H,9-12H2,(H,29,31).
What are the key properties of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide?
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 5.13, 6 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-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46438861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).