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

C25H25FN4O2S — CID 46000242

IUPAC2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)NCCc2ccccn2)co1
InChIInChI=1S/C25H25FN4O2S/c1-18-10-13-33-23(18)15-30(14-19-5-7-20(26)8-6-19)16-24-29-22(17-32-24)25(31)28-12-9-21-4-2-3-11-27-21/h2-8,10-11,13,17H,9,12,14-16H2,1H3,(H,28,31)
InChIKeyOBUFCLACJXNQNQ-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.75
Rot. Bonds10

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

2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000242) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID46000242
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)NCCc2ccccn2)co1
InChIInChI=1S/C25H25FN4O2S/c1-18-10-13-33-23(18)15-30(14-19-5-7-20(26)8-6-19)16-24-29-22(17-32-24)25(31)28-12-9-21-4-2-3-11-27-21/h2-8,10-11,13,17H,9,12,14-16H2,1H3,(H,28,31)
InChIKeyOBUFCLACJXNQNQ-UHFFFAOYSA-N
XLogP4.75
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.75
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-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (CID 46000242) is 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is Cc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)NCCc2ccccn2)co1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is OBUFCLACJXNQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-18-10-13-33-23(18)15-30(14-19-5-7-20(26)8-6-19)16-24-29-22(17-32-24)25(31)28-12-9-21-4-2-3-11-27-21/h2-8,10-11,13,17H,9,12,14-16H2,1H3,(H,28,31).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 4.75, 10 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-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).