2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid

C18H17FN2O3S — CID 42829552

IUPAC2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)O)co1
InChIInChI=1S/C18H17FN2O3S/c1-12-6-7-25-16(12)9-21(8-13-2-4-14(19)5-3-13)10-17-20-15(11-24-17)18(22)23/h2-7,11H,8-10H2,1H3,(H,22,23)
InChIKeyKYPASCCLFMAJKA-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.08
Rot. Bonds7

About 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid

2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 42829552) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID42829552
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)O)co1
InChIInChI=1S/C18H17FN2O3S/c1-12-6-7-25-16(12)9-21(8-13-2-4-14(19)5-3-13)10-17-20-15(11-24-17)18(22)23/h2-7,11H,8-10H2,1H3,(H,22,23)
InChIKeyKYPASCCLFMAJKA-UHFFFAOYSA-N
XLogP4.08
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.08
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]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (CID 42829552) is 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is Cc1ccsc1CN(Cc1ccc(F)cc1)Cc1nc(C(=O)O)co1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is KYPASCCLFMAJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-12-6-7-25-16(12)9-21(8-13-2-4-14(19)5-3-13)10-17-20-15(11-24-17)18(22)23/h2-7,11H,8-10H2,1H3,(H,22,23).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 4.08, 7 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]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 42829552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).