1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea

C17H21N3O3S — CID 72897078

IUPAC1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCOCCN(Cc1nccs1)C(=O)Nc1ccc2c(c1)CC(C)O2
InChIInChI=1S/C17H21N3O3S/c1-12-9-13-10-14(3-4-15(13)23-12)19-17(21)20(6-7-22-2)11-16-18-5-8-24-16/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,19,21)
InChIKeyRNCXCRFJIGHZIP-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.15
Rot. Bonds6

About 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea

1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 72897078) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID72897078
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCOCCN(Cc1nccs1)C(=O)Nc1ccc2c(c1)CC(C)O2
InChIInChI=1S/C17H21N3O3S/c1-12-9-13-10-14(3-4-15(13)23-12)19-17(21)20(6-7-22-2)11-16-18-5-8-24-16/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,19,21)
InChIKeyRNCXCRFJIGHZIP-UHFFFAOYSA-N
XLogP3.15
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pyridazine-4-carboxamide
CID 131901784
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
3-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
CID 137094508
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 166619081
3-(3,5-dimethylphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 121085266
N-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 44782602
N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-(2-methylpyrazol-3-yl)propanamide
CID 131924029
2-[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 97156363
1-methoxy-1-methyl-3-[3-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]urea
CID 14499859
methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 121085289
3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 4027870

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea (CID 72897078) is 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea is COCCN(Cc1nccs1)C(=O)Nc1ccc2c(c1)CC(C)O2.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is RNCXCRFJIGHZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-9-13-10-14(3-4-15(13)23-12)19-17(21)20(6-7-22-2)11-16-18-5-8-24-16/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,19,21).
What are the key properties of 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 347.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 72897078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).