ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid

C21H26F3N3O5S2 — CID 143065158

IUPACethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESCC.CNC.O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1
InChIInChI=1S/C17H13F3N2O5S2.C2H7N.C2H6/c18-17(19,20)14-9-12(27-21-14)13-6-7-15(28-13)29(25,26)22-11(16(23)24)8-10-4-2-1-3-5-10;1-3-2;1-2/h1-7,9,11,22H,8H2,(H,23,24);3H,1-2H3;1-2H3
InChIKeyMOHFPJANTVGCNS-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.26
Rot. Bonds7

About ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid

ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 143065158) has the molecular formula C21H26F3N3O5S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Nameethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID143065158
Molecular FormulaC21H26F3N3O5S2
Molecular Weight521.58 g/mol
Exact Mass521.13
IUPAC Nameethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESCC.CNC.O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1
InChIInChI=1S/C17H13F3N2O5S2.C2H7N.C2H6/c18-17(19,20)14-9-12(27-21-14)13-6-7-15(28-13)29(25,26)22-11(16(23)24)8-10-4-2-1-3-5-10;1-3-2;1-2/h1-7,9,11,22H,8H2,(H,23,24);3H,1-2H3;1-2H3
InChIKeyMOHFPJANTVGCNS-UHFFFAOYSA-N
XLogP4.26
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid (CID 143065158) is ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid is CC.CNC.O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1.
What is the InChIKey of ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is MOHFPJANTVGCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5S2.C2H7N.C2H6/c18-17(19,20)14-9-12(27-21-14)13-6-7-15(28-13)29(25,26)22-11(16(23)24)8-10-4-2-1-3-5-10;1-3-2;1-2/h1-7,9,11,22H,8H2,(H,23,24);3H,1-2H3;1-2H3.
What are the key properties of ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid?
ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 521.58 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 143065158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).