3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

C26H27FN4O3 — CID 53104933

IUPAC3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(-c2noc(C(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)n2)oc2c(C)cccc12
InChIInChI=1S/C26H27FN4O3/c1-16-4-3-5-21-17(2)23(33-22(16)21)24-29-26(34-30-24)25(32)28-14-18-10-12-31(13-11-18)15-19-6-8-20(27)9-7-19/h3-9,18H,10-15H2,1-2H3,(H,28,32)
InChIKeyGRPOUWNZEYYEMY-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.88
Rot. Bonds6

About 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53104933) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53104933
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(-c2noc(C(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)n2)oc2c(C)cccc12
InChIInChI=1S/C26H27FN4O3/c1-16-4-3-5-21-17(2)23(33-22(16)21)24-29-26(34-30-24)25(32)28-14-18-10-12-31(13-11-18)15-19-6-8-20(27)9-7-19/h3-9,18H,10-15H2,1-2H3,(H,28,32)
InChIKeyGRPOUWNZEYYEMY-UHFFFAOYSA-N
XLogP4.88
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104923
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828013
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104918
3-(3,5-dimethyl-1-benzofuran-2-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104980
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104922
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104936
N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 19959172
methyl 2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 17221672
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-7-methyl-1,2-benzoxazole-6-carboxamide;N-methylmethanamine;dihydrochloride
CID 68922943
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 53210254
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
(4-benzylpiperidin-1-yl)-[3-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanone
CID 53104831

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 53104933) is 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c(-c2noc(C(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)n2)oc2c(C)cccc12.
What is the InChIKey of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is GRPOUWNZEYYEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-16-4-3-5-21-17(2)23(33-22(16)21)24-29-26(34-30-24)25(32)28-14-18-10-12-31(13-11-18)15-19-6-8-20(27)9-7-19/h3-9,18H,10-15H2,1-2H3,(H,28,32).
What are the key properties of 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53104933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).