2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid

C20H21N3O4S — CID 175475575

IUPAC2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid
SMILESCCCC(c1ccc(OCC(=O)O)cc1)N(C)C(=O)C(C#N)=Cc1nccs1
InChIInChI=1S/C20H21N3O4S/c1-3-4-17(14-5-7-16(8-6-14)27-13-19(24)25)23(2)20(26)15(12-21)11-18-22-9-10-28-18/h5-11,17H,3-4,13H2,1-2H3,(H,24,25)
InChIKeyUBRVQNSEOXDTGF-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.51
Rot. Bonds9

About 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid

2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid (PubChem CID 175475575) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid
PubChem CID175475575
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid
SMILESCCCC(c1ccc(OCC(=O)O)cc1)N(C)C(=O)C(C#N)=Cc1nccs1
InChIInChI=1S/C20H21N3O4S/c1-3-4-17(14-5-7-16(8-6-14)27-13-19(24)25)23(2)20(26)15(12-21)11-18-22-9-10-28-18/h5-11,17H,3-4,13H2,1-2H3,(H,24,25)
InChIKeyUBRVQNSEOXDTGF-UHFFFAOYSA-N
XLogP3.51
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid (CID 175475575) is 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid is CCCC(c1ccc(OCC(=O)O)cc1)N(C)C(=O)C(C#N)=Cc1nccs1.
What is the InChIKey of 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid?
The InChIKey is UBRVQNSEOXDTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-4-17(14-5-7-16(8-6-14)27-13-19(24)25)23(2)20(26)15(12-21)11-18-22-9-10-28-18/h5-11,17H,3-4,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid?
2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid has a molecular weight of 399.47 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetic acid is sourced from PubChem (CID 175475575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).