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

C26H26FN3O2S — CID 46000249

IUPAC2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)NC(C)c2ccccc2)co1
InChIInChI=1S/C26H26FN3O2S/c1-18-12-13-33-24(18)15-30(14-20-8-10-22(27)11-9-20)16-25-29-23(17-32-25)26(31)28-19(2)21-6-4-3-5-7-21/h3-13,17,19H,14-16H2,1-2H3,(H,28,31)
InChIKeyPSRRZGHXZFPVTP-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.88
Rot. Bonds9

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

2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000249) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
PubChem CID46000249
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)NC(C)c2ccccc2)co1
InChIInChI=1S/C26H26FN3O2S/c1-18-12-13-33-24(18)15-30(14-20-8-10-22(27)11-9-20)16-25-29-23(17-32-25)26(31)28-19(2)21-6-4-3-5-7-21/h3-13,17,19H,14-16H2,1-2H3,(H,28,31)
InChIKeyPSRRZGHXZFPVTP-UHFFFAOYSA-N
XLogP5.88
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (CID 46000249) is 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is Cc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)NC(C)c2ccccc2)co1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is PSRRZGHXZFPVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c1-18-12-13-33-24(18)15-30(14-20-8-10-22(27)11-9-20)16-25-29-23(17-32-25)26(31)28-19(2)21-6-4-3-5-7-21/h3-13,17,19H,14-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).