[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride

C23H26ClN5O2S — CID 141189449

IUPAC[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
SMILESCl.NC(=O)Nc1ccc(-c2cn3c(n2)sc2cc(CCCN4CCOCC4)ccc23)cc1
InChIInChI=1S/C23H25N5O2S.ClH/c24-22(29)25-18-6-4-17(5-7-18)19-15-28-20-8-3-16(14-21(20)31-23(28)26-19)2-1-9-27-10-12-30-13-11-27;/h3-8,14-15H,1-2,9-13H2,(H3,24,25,29);1H
InChIKeyICKAGRTTXMJALE-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.39
Rot. Bonds6

About [4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride

[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride (PubChem CID 141189449) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is [4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
PubChem CID141189449
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
SMILESCl.NC(=O)Nc1ccc(-c2cn3c(n2)sc2cc(CCCN4CCOCC4)ccc23)cc1
InChIInChI=1S/C23H25N5O2S.ClH/c24-22(29)25-18-6-4-17(5-7-18)19-15-28-20-8-3-16(14-21(20)31-23(28)26-19)2-1-9-27-10-12-30-13-11-27;/h3-8,14-15H,1-2,9-13H2,(H3,24,25,29);1H
InChIKeyICKAGRTTXMJALE-UHFFFAOYSA-N
XLogP4.39
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 24890580
[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 151195996
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
CID 66592971
1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 154634259
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 66592491
1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 68647943
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
CID 25235536
1-[5-(2-deuteriopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 52936147
3-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-N-(2-piperidin-1-ylethyl)propanamide;hydrochloride
CID 66592915
1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 52934598
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 66592910
1-[5-(1,1,1,3,3,3-hexadeuterio-2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 52933180

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?
The IUPAC name of [4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride (CID 141189449) is [4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride.
What is the SMILES notation for [4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?
The canonical SMILES for [4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride is Cl.NC(=O)Nc1ccc(-c2cn3c(n2)sc2cc(CCCN4CCOCC4)ccc23)cc1.
What is the InChIKey of [4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?
The InChIKey is ICKAGRTTXMJALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S.ClH/c24-22(29)25-18-6-4-17(5-7-18)19-15-28-20-8-3-16(14-21(20)31-23(28)26-19)2-1-9-27-10-12-30-13-11-27;/h3-8,14-15H,1-2,9-13H2,(H3,24,25,29);1H.
What are the key properties of [4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?
[4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride has a molecular weight of 472.01 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 141189449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).