2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

C24H23FN4O2S — CID 46000240

IUPAC2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2ccncc2)co1
InChIInChI=1S/C24H23FN4O2S/c1-17-8-11-32-22(17)14-29(13-19-2-4-20(25)5-3-19)15-23-28-21(16-31-23)24(30)27-12-18-6-9-26-10-7-18/h2-11,16H,12-15H2,1H3,(H,27,30)
InChIKeyKJYNNTZZRZOFSF-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.71
Rot. Bonds9

About 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000240) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID46000240
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2ccncc2)co1
InChIInChI=1S/C24H23FN4O2S/c1-17-8-11-32-22(17)14-29(13-19-2-4-20(25)5-3-19)15-23-28-21(16-31-23)24(30)27-12-18-6-9-26-10-7-18/h2-11,16H,12-15H2,1H3,(H,27,30)
InChIKeyKJYNNTZZRZOFSF-UHFFFAOYSA-N
XLogP4.71
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46000240) is 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide is Cc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2ccncc2)co1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is KJYNNTZZRZOFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-17-8-11-32-22(17)14-29(13-19-2-4-20(25)5-3-19)15-23-28-21(16-31-23)24(30)27-12-18-6-9-26-10-7-18/h2-11,16H,12-15H2,1H3,(H,27,30).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).