1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

C22H26N4O3S — CID 71655731

IUPAC1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCOCC3)sc2c1
InChIInChI=1S/C22H26N4O3S/c1-2-29-19-6-4-3-5-17(19)16-7-8-18-20(15-16)30-22(24-18)25-21(27)23-9-10-26-11-13-28-14-12-26/h3-8,15H,2,9-14H2,1H3,(H2,23,24,25,27)
InChIKeyUQOUNTDYGDQQOK-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.82
Rot. Bonds7

About 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 71655731) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID71655731
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCOCC3)sc2c1
InChIInChI=1S/C22H26N4O3S/c1-2-29-19-6-4-3-5-17(19)16-7-8-18-20(15-16)30-22(24-18)25-21(27)23-9-10-26-11-13-28-14-12-26/h3-8,15H,2,9-14H2,1H3,(H2,23,24,25,27)
InChIKeyUQOUNTDYGDQQOK-UHFFFAOYSA-N
XLogP3.82
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 155814929
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea
CID 87480518
1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 87480343
1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 122362345
N-(2-morpholin-4-ylethyl)-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088236
1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
CID 87578776
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762
2-(2-ethylphenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740818
1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
CID 73356416
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
N-(2-morpholin-4-ylethyl)-6-(4-phenyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-amine
CID 15986173

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 71655731) is 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea is CCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCOCC3)sc2c1.
What is the InChIKey of 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is UQOUNTDYGDQQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-2-29-19-6-4-3-5-17(19)16-7-8-18-20(15-16)30-22(24-18)25-21(27)23-9-10-26-11-13-28-14-12-26/h3-8,15H,2,9-14H2,1H3,(H2,23,24,25,27).
What are the key properties of 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 426.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 71655731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).