2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

C22H24FN5O2 — CID 42522420

IUPAC2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCc1cnccc1CNC(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C22H24FN5O2/c1-16-12-24-7-6-17(16)13-25-22(29)19-15-30-21(26-19)14-27-8-10-28(11-9-27)20-5-3-2-4-18(20)23/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyTWYRABULLFRPCM-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.77
Rot. Bonds6

About 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42522420) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID42522420
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCc1cnccc1CNC(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C22H24FN5O2/c1-16-12-24-7-6-17(16)13-25-22(29)19-15-30-21(26-19)14-27-8-10-28(11-9-27)20-5-3-2-4-18(20)23/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyTWYRABULLFRPCM-UHFFFAOYSA-N
XLogP2.77
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (CID 42522420) is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is Cc1cnccc1CNC(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is TWYRABULLFRPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-16-12-24-7-6-17(16)13-25-22(29)19-15-30-21(26-19)14-27-8-10-28(11-9-27)20-5-3-2-4-18(20)23/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29).
What are the key properties of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42522420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).