1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C17H21N3O3S — CID 51084011

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)NCc1csc(C)n1
InChIInChI=1S/C17H21N3O3S/c1-3-20(17(21)18-9-14-11-24-12(2)19-14)10-13-4-5-15-16(8-13)23-7-6-22-15/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,18,21)
InChIKeyGAVOWZVOFYCWEV-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.95
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 51084011) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID51084011
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)NCc1csc(C)n1
InChIInChI=1S/C17H21N3O3S/c1-3-20(17(21)18-9-14-11-24-12(2)19-14)10-13-4-5-15-16(8-13)23-7-6-22-15/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,18,21)
InChIKeyGAVOWZVOFYCWEV-UHFFFAOYSA-N
XLogP2.95
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea 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 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 51084011) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is CCN(Cc1ccc2c(c1)OCCO2)C(=O)NCc1csc(C)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is GAVOWZVOFYCWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-20(17(21)18-9-14-11-24-12(2)19-14)10-13-4-5-15-16(8-13)23-7-6-22-15/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,18,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 347.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 51084011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).