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

C21H27N3O4S — CID 24786232

IUPAC3-[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
SMILESCOc1ccc(C2CCOCC2)c2sc(NC(=O)N(C)[C@H]3C[C@@H]4CC[C@H]3O4)nc12
InChIInChI=1S/C21H27N3O4S/c1-24(15-11-13-3-5-16(15)28-13)21(25)23-20-22-18-17(26-2)6-4-14(19(18)29-20)12-7-9-27-10-8-12/h4,6,12-13,15-16H,3,5,7-11H2,1-2H3,(H,22,23,25)/t13-,15-,16+/m0/s1
InChIKeyPGPFRWAYMVMKRQ-CWRNSKLLSA-N
MW417.53 g/mol
LogP3.98
Rot. Bonds4

About 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

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 (PubChem CID 24786232) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID24786232
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name3-[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
SMILESCOc1ccc(C2CCOCC2)c2sc(NC(=O)N(C)[C@H]3C[C@@H]4CC[C@H]3O4)nc12
InChIInChI=1S/C21H27N3O4S/c1-24(15-11-13-3-5-16(15)28-13)21(25)23-20-22-18-17(26-2)6-4-14(19(18)29-20)12-7-9-27-10-8-12/h4,6,12-13,15-16H,3,5,7-11H2,1-2H3,(H,22,23,25)/t13-,15-,16+/m0/s1
InChIKeyPGPFRWAYMVMKRQ-CWRNSKLLSA-N
XLogP3.98
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-(oxan-4-yl)urea
CID 11327203
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
2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 22719561
4-[4-methoxy-2-(morpholine-4-carbonylamino)-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
CID 22719552
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
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
4-[(dimethylamino)methyl]-N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]benzamide
CID 146624004

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2CCOCC2)c2sc(NC(=O)N(C)[C@H]3C[C@@H]4CC[C@H]3O4)nc12.
What is the InChIKey of 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?
The InChIKey is PGPFRWAYMVMKRQ-CWRNSKLLSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-24(15-11-13-3-5-16(15)28-13)21(25)23-20-22-18-17(26-2)6-4-14(19(18)29-20)12-7-9-27-10-8-12/h4,6,12-13,15-16H,3,5,7-11H2,1-2H3,(H,22,23,25)/t13-,15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.53 g/mol, XLogP of 3.98, 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-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 24786232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).