2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide

C21H22F2N4O3 — CID 42856102

IUPAC2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccco1)c1coc(CN2CCN(Cc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C21H22F2N4O3/c22-17-4-1-5-18(23)16(17)12-26-6-8-27(9-7-26)13-20-25-19(14-30-20)21(28)24-11-15-3-2-10-29-15/h1-5,10,14H,6-9,11-13H2,(H,24,28)
InChIKeyUCORHEQCHCQAII-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.79
Rot. Bonds7

About 2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42856102) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID42856102
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccco1)c1coc(CN2CCN(Cc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C21H22F2N4O3/c22-17-4-1-5-18(23)16(17)12-26-6-8-27(9-7-26)13-20-25-19(14-30-20)21(28)24-11-15-3-2-10-29-15/h1-5,10,14H,6-9,11-13H2,(H,24,28)
InChIKeyUCORHEQCHCQAII-UHFFFAOYSA-N
XLogP2.79
TPSA74.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{4-[4-(piperidin-1-ylcarbonyl)-oxazol-2-yl]-benzyl}-2-(4-trifluoromethoxy-phenyl)-acetamide
CID 10311116
2-(2-fluorophenyl)-N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]acetamide
CID 44415617
2-(3-fluorophenyl)-N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]acetamide
CID 44415641
2-(4-fluorophenyl)-N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]acetamide
CID 44415668
N-[[4-[4-(4,4-difluoropiperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-phenylacetamide
CID 44415681
2-(furan-2-yl)-N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]acetamide
CID 44415683
N-[[4-[4-(4-oxopiperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-phenylacetamide
CID 44415717
N-[[4-[4-(4-fluoropiperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-phenylacetamide
CID 44415782
N-[[4-[4-(3-fluoropiperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-phenylacetamide
CID 44415834
N-[[4-[4-(3,3-difluoropiperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-phenylacetamide
CID 44415846
1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-furylmethyl)piperidine-4-carboxamide
CID 3242398
N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 129032594

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 42856102) is 2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCc1ccco1)c1coc(CN2CCN(Cc3c(F)cccc3F)CC2)n1.
What is the InChIKey of 2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is UCORHEQCHCQAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c22-17-4-1-5-18(23)16(17)12-26-6-8-27(9-7-26)13-20-25-19(14-30-20)21(28)24-11-15-3-2-10-29-15/h1-5,10,14H,6-9,11-13H2,(H,24,28).
What are the key properties of 2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 416.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42856102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).