N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide

C26H33FN4O5 — CID 69107451

IUPACN-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide
SMILESCCOc1cc(CN(c2nc3cccc(NC(=O)COC)c3o2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C26H33FN4O5/c1-4-34-21-13-17(14-22(24(21)27)35-5-2)15-31(18-9-11-28-12-10-18)26-30-20-8-6-7-19(25(20)36-26)29-23(32)16-33-3/h6-8,13-14,18,28H,4-5,9-12,15-16H2,1-3H3,(H,29,32)
InChIKeyOYUTZZVELKRUPR-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.11
Rot. Bonds11

About N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide

N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide (PubChem CID 69107451) has the molecular formula C26H33FN4O5 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide
PubChem CID69107451
Molecular FormulaC26H33FN4O5
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC NameN-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide
SMILESCCOc1cc(CN(c2nc3cccc(NC(=O)COC)c3o2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C26H33FN4O5/c1-4-34-21-13-17(14-22(24(21)27)35-5-2)15-31(18-9-11-28-12-10-18)26-30-20-8-6-7-19(25(20)36-26)29-23(32)16-33-3/h6-8,13-14,18,28H,4-5,9-12,15-16H2,1-3H3,(H,29,32)
InChIKeyOYUTZZVELKRUPR-UHFFFAOYSA-N
XLogP4.11
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate
CID 69107500
2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
CID 67012413
2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
CID 69461005
2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 69461334
N-[5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl-piperidin-4-ylamino]-6-methyl-2-pyridinyl]acetamide
CID 68871764
methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate
CID 69152008
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 68700460
N-(2-ethoxyphenyl)-2-[methyl(pyrrolidin-3-yl)amino]acetamide
CID 63298223
1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine
CID 87754227
N-(2,5-diethoxyphenyl)-2-methoxyacetamide
CID 34737899
N-[2-ethoxy-4-(piperidin-4-ylmethyl)phenyl]butanamide
CID 82260260
ethyl 2,5-bis[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylate
CID 87696722

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide?
The IUPAC name of N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide (CID 69107451) is N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide?
The canonical SMILES for N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide is CCOc1cc(CN(c2nc3cccc(NC(=O)COC)c3o2)C2CCNCC2)cc(OCC)c1F.
What is the InChIKey of N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide?
The InChIKey is OYUTZZVELKRUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O5/c1-4-34-21-13-17(14-22(24(21)27)35-5-2)15-31(18-9-11-28-12-10-18)26-30-20-8-6-7-19(25(20)36-26)29-23(32)16-33-3/h6-8,13-14,18,28H,4-5,9-12,15-16H2,1-3H3,(H,29,32).
What are the key properties of N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide?
N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide has a molecular weight of 500.57 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-7-yl]-2-methoxyacetamide is sourced from PubChem (CID 69107451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).