2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C26H28FN5O2S — CID 170717440

IUPAC2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCN1CCNCC1c1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCOCC4)ccc23)c(F)c1
InChIInChI=1S/C26H28FN5O2S/c1-31-9-8-28-14-23(31)16-2-4-19(20(27)12-16)21-15-32-22-5-3-17(13-24(22)35-26(32)30-21)25(33)29-18-6-10-34-11-7-18/h2-5,12-13,15,18,23,28H,6-11,14H2,1H3,(H,29,33)
InChIKeyNOYLHHHEVOQRHV-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.84
Rot. Bonds4

About 2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 170717440) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID170717440
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC Name2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCN1CCNCC1c1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCOCC4)ccc23)c(F)c1
InChIInChI=1S/C26H28FN5O2S/c1-31-9-8-28-14-23(31)16-2-4-19(20(27)12-16)21-15-32-22-5-3-17(13-24(22)35-26(32)30-21)25(33)29-18-6-10-34-11-7-18/h2-5,12-13,15,18,23,28H,6-11,14H2,1H3,(H,29,33)
InChIKeyNOYLHHHEVOQRHV-UHFFFAOYSA-N
XLogP3.84
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-morpholin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
CID 170717685
2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170716959
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
tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate
CID 170717370
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
N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride
CID 170717505
2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoro-2-oxopiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167230284
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
tert-butyl 2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]pyrrolidine-1-carboxylate
CID 170717641
2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 175929069

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 170717440) is 2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CN1CCNCC1c1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCOCC4)ccc23)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is NOYLHHHEVOQRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-31-9-8-28-14-23(31)16-2-4-19(20(27)12-16)21-15-32-22-5-3-17(13-24(22)35-26(32)30-21)25(33)29-18-6-10-34-11-7-18/h2-5,12-13,15,18,23,28H,6-11,14H2,1H3,(H,29,33).
What are the key properties of 2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 170717440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).