3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea

C20H27N3O4S — CID 11327203

IUPAC3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea
SMILESCOc1ccc(C2CCOCC2)c2sc(NC(=O)N(C)C3CCOCC3)nc12
InChIInChI=1S/C20H27N3O4S/c1-23(14-7-11-27-12-8-14)20(24)22-19-21-17-16(25-2)4-3-15(18(17)28-19)13-5-9-26-10-6-13/h3-4,13-14H,5-12H2,1-2H3,(H,21,22,24)
InChIKeyDAGBBUUJZWUKMD-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.84
Rot. Bonds4

About 3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea

3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea (PubChem CID 11327203) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea.

Molecular Properties

Compound Name3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea
PubChem CID11327203
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea
SMILESCOc1ccc(C2CCOCC2)c2sc(NC(=O)N(C)C3CCOCC3)nc12
InChIInChI=1S/C20H27N3O4S/c1-23(14-7-11-27-12-8-14)20(24)22-19-21-17-16(25-2)4-3-15(18(17)28-19)13-5-9-26-10-6-13/h3-4,13-14H,5-12H2,1-2H3,(H,21,22,24)
InChIKeyDAGBBUUJZWUKMD-UHFFFAOYSA-N
XLogP3.84
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 101496267
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 24786232
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide
CID 22719578
4-[4-methoxy-2-(morpholine-4-carbonylamino)-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
CID 22719552
2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 22719561
N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide
CID 11326842
(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 11280386
4-fluoro-N-[4-methoxy-7-[methyl(oxan-4-yl)amino]-1,3-benzothiazol-2-yl]benzamide
CID 10173219
N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
CID 11303889
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 2150738
N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 22719572

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea?
The IUPAC name of 3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea (CID 11327203) is 3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea.
What is the SMILES notation for 3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea?
The canonical SMILES for 3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea is COc1ccc(C2CCOCC2)c2sc(NC(=O)N(C)C3CCOCC3)nc12.
What is the InChIKey of 3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea?
The InChIKey is DAGBBUUJZWUKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-23(14-7-11-27-12-8-14)20(24)22-19-21-17-16(25-2)4-3-15(18(17)28-19)13-5-9-26-10-6-13/h3-4,13-14H,5-12H2,1-2H3,(H,21,22,24).
What are the key properties of 3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea?
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea has a molecular weight of 405.52 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea is sourced from PubChem (CID 11327203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).