2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide

C24H29FN4O4 — CID 66912430

IUPAC2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide
SMILESCCOc1cc(CN2CCC(Nc3nc4c(C(N)=O)cccc4o3)CC2)cc(OCC)c1F
InChIInChI=1S/C24H29FN4O4/c1-3-31-19-12-15(13-20(21(19)25)32-4-2)14-29-10-8-16(9-11-29)27-24-28-22-17(23(26)30)6-5-7-18(22)33-24/h5-7,12-13,16H,3-4,8-11,14H2,1-2H3,(H2,26,30)(H,27,28)
InChIKeyAONKZLXZMHNSDO-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.94
Rot. Bonds9

About 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide

2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide (PubChem CID 66912430) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide
PubChem CID66912430
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide
SMILESCCOc1cc(CN2CCC(Nc3nc4c(C(N)=O)cccc4o3)CC2)cc(OCC)c1F
InChIInChI=1S/C24H29FN4O4/c1-3-31-19-12-15(13-20(21(19)25)32-4-2)14-29-10-8-16(9-11-29)27-24-28-22-17(23(26)30)6-5-7-18(22)33-24/h5-7,12-13,16H,3-4,8-11,14H2,1-2H3,(H2,26,30)(H,27,28)
InChIKeyAONKZLXZMHNSDO-UHFFFAOYSA-N
XLogP3.94
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide with MolForge

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Related Compounds

methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
CID 66912073
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 68700460
6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxamide
CID 24855392
[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912330
[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912344
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138
8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67400120
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine
CID 25133349
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-methylsulfonylpyridin-2-amine
CID 67400612
N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
CID 68700261

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide (CID 66912430) is 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide is CCOc1cc(CN2CCC(Nc3nc4c(C(N)=O)cccc4o3)CC2)cc(OCC)c1F.
What is the InChIKey of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide?
The InChIKey is AONKZLXZMHNSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-3-31-19-12-15(13-20(21(19)25)32-4-2)14-29-10-8-16(9-11-29)27-24-28-22-17(23(26)30)6-5-7-18(22)33-24/h5-7,12-13,16H,3-4,8-11,14H2,1-2H3,(H2,26,30)(H,27,28).
What are the key properties of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide?
2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 66912430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).