N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide

C23H28FN5O2 — CID 142458516

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide
SMILESC=C/C=C\C(/N=C(\C)CNCCc1nc(C(=O)NCc2ncccc2F)co1)=C(C)C
InChIInChI=1S/C23H28FN5O2/c1-5-6-9-19(16(2)3)28-17(4)13-25-12-10-22-29-21(15-31-22)23(30)27-14-20-18(24)8-7-11-26-20/h5-9,11,15,25H,1,10,12-14H2,2-4H3,(H,27,30)/b9-6-,28-17+
InChIKeyUTKGJCRLMMVEDC-VDAYPHAFSA-N
MW425.51 g/mol
LogP3.77
Rot. Bonds11

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 142458516) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID142458516
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide
SMILESC=C/C=C\C(/N=C(\C)CNCCc1nc(C(=O)NCc2ncccc2F)co1)=C(C)C
InChIInChI=1S/C23H28FN5O2/c1-5-6-9-19(16(2)3)28-17(4)13-25-12-10-22-29-21(15-31-22)23(30)27-14-20-18(24)8-7-11-26-20/h5-9,11,15,25H,1,10,12-14H2,2-4H3,(H,27,30)/b9-6-,28-17+
InChIKeyUTKGJCRLMMVEDC-VDAYPHAFSA-N
XLogP3.77
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide (CID 142458516) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide is C=C/C=C\C(/N=C(\C)CNCCc1nc(C(=O)NCc2ncccc2F)co1)=C(C)C.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is UTKGJCRLMMVEDC-VDAYPHAFSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-5-6-9-19(16(2)3)28-17(4)13-25-12-10-22-29-21(15-31-22)23(30)27-14-20-18(24)8-7-11-26-20/h5-9,11,15,25H,1,10,12-14H2,2-4H3,(H,27,30)/b9-6-,28-17+.
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminopropylamino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 142458516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).