N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride

C25H26ClFN4O2S — CID 170717505

IUPACN-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4)cc3F)cn12)C1CCOCC1
InChIInChI=1S/C25H25FN4O2S.ClH/c26-19-12-16(20-2-1-9-27-20)3-5-18(19)21-14-30-22-6-4-17(13-23(22)33-25(30)29-21)28-24(31)15-7-10-32-11-8-15;/h3-6,12-15,20,27H,1-2,7-11H2,(H,28,31);1H
InChIKeyINIIZDZQJNMHBI-UHFFFAOYSA-N
MW501.03 g/mol
LogP5.57
Rot. Bonds4

About N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride

N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride (PubChem CID 170717505) has the molecular formula C25H26ClFN4O2S and a molecular weight of 501.03 g/mol. Its IUPAC name is N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride
PubChem CID170717505
Molecular FormulaC25H26ClFN4O2S
Molecular Weight501.03 g/mol
Exact Mass500.14
IUPAC NameN-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4)cc3F)cn12)C1CCOCC1
InChIInChI=1S/C25H25FN4O2S.ClH/c26-19-12-16(20-2-1-9-27-20)3-5-18(19)21-14-30-22-6-4-17(13-23(22)33-25(30)29-21)28-24(31)15-7-10-32-11-8-15;/h3-6,12-15,20,27H,1-2,7-11H2,(H,28,31);1H
InChIKeyINIIZDZQJNMHBI-UHFFFAOYSA-N
XLogP5.57
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717116
2-(2-fluoro-4-morpholin-3-ylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717399
2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
CID 170717250
N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 166039347
2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 170717103
2-(2-fluoro-4-morpholin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
CID 170717685
2-methyl-6-pyrrolidin-2-ylimidazo[2,1-b][1,3]benzothiazole
CID 116999668
5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167647049
2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717440
2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
CID 170717371
2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen
CID 170717575
2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 166039339

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride (CID 170717505) is N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride is Cl.O=C(Nc1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4)cc3F)cn12)C1CCOCC1.
What is the InChIKey of N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride?
The InChIKey is INIIZDZQJNMHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S.ClH/c26-19-12-16(20-2-1-9-27-20)3-5-18(19)21-14-30-22-6-4-17(13-23(22)33-25(30)29-21)28-24(31)15-7-10-32-11-8-15;/h3-6,12-15,20,27H,1-2,7-11H2,(H,28,31);1H.
What are the key properties of N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride?
N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride has a molecular weight of 501.03 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 170717505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).