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

C25H23F3N4O2S — CID 42831901

IUPAC2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccsc1CN(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NCc2cccnc2)co1
InChIInChI=1S/C25H23F3N4O2S/c1-17-7-9-35-22(17)14-32(13-18-4-2-6-20(10-18)25(26,27)28)15-23-31-21(16-34-23)24(33)30-12-19-5-3-8-29-11-19/h2-11,16H,12-15H2,1H3,(H,30,33)
InChIKeyHGQUVNMFUYSVGX-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.59
Rot. Bonds9

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

2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42831901) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID42831901
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccsc1CN(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NCc2cccnc2)co1
InChIInChI=1S/C25H23F3N4O2S/c1-17-7-9-35-22(17)14-32(13-18-4-2-6-20(10-18)25(26,27)28)15-23-31-21(16-34-23)24(33)30-12-19-5-3-8-29-11-19/h2-11,16H,12-15H2,1H3,(H,30,33)
InChIKeyHGQUVNMFUYSVGX-UHFFFAOYSA-N
XLogP5.59
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 42831901) is 2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is Cc1ccsc1CN(Cc1cccc(C(F)(F)F)c1)Cc1nc(C(=O)NCc2cccnc2)co1.
What is the InChIKey of 2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is HGQUVNMFUYSVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-17-7-9-35-22(17)14-32(13-18-4-2-6-20(10-18)25(26,27)28)15-23-31-21(16-34-23)24(33)30-12-19-5-3-8-29-11-19/h2-11,16H,12-15H2,1H3,(H,30,33).
What are the key properties of 2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42831901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).