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

C24H29FN4O4 — CID 11848835

IUPAC2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F
InChIInChI=1S/C24H29FN4O4/c1-3-31-20-11-15(12-21(22(20)25)32-4-2)14-29-9-7-17(8-10-29)27-24-28-18-13-16(23(26)30)5-6-19(18)33-24/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H2,26,30)(H,27,28)
InChIKeyFABHJNZNOHUOSL-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-5-carboxamide

2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxamide (PubChem CID 11848835) 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-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxamide
PubChem CID11848835
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-5-carboxamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F
InChIInChI=1S/C24H29FN4O4/c1-3-31-20-11-15(12-21(22(20)25)32-4-2)14-29-9-7-17(8-10-29)27-24-28-18-13-16(23(26)30)5-6-19(18)33-24/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H2,26,30)(H,27,28)
InChIKeyFABHJNZNOHUOSL-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxamide (CID 11848835) is 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxamide is CCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F.
What is the InChIKey of 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-carboxamide?
The InChIKey is FABHJNZNOHUOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-3-31-20-11-15(12-21(22(20)25)32-4-2)14-29-9-7-17(8-10-29)27-24-28-18-13-16(23(26)30)5-6-19(18)33-24/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(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-5-carboxamide?
2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-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-5-carboxamide is sourced from PubChem (CID 11848835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).