formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C23H24N4O3S — CID 175792726

IUPACformic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC1CC(NC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.O=CO
InChIInChI=1S/C22H22N4OS.CH2O2/c1-13-4-3-5-14(8-13)18-12-26-19-7-6-15(9-20(19)28-22(26)25-18)21(27)24-17-10-16(11-17)23-2;2-1-3/h3-9,12,16-17,23H,10-11H2,1-2H3,(H,24,27);1H,(H,2,3)
InChIKeyUIBTZBNFGIQEJN-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.71
Rot. Bonds4

About formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 175792726) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID175792726
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Nameformic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC1CC(NC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.O=CO
InChIInChI=1S/C22H22N4OS.CH2O2/c1-13-4-3-5-14(8-13)18-12-26-19-7-6-15(9-20(19)28-22(26)25-18)21(27)24-17-10-16(11-17)23-2;2-1-3/h3-9,12,16-17,23H,10-11H2,1-2H3,(H,24,27);1H,(H,2,3)
InChIKeyUIBTZBNFGIQEJN-UHFFFAOYSA-N
XLogP3.71
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone
CID 167710337
2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone
CID 167547905
2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571656
2-(3-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571699
N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid
CID 172763244
2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717687
N-(2-methylcyclohexyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523505
tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 167552435
2-(3-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571915
N-(2,3-dimethylcyclohexyl)-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523506
2-(4-acetylphenyl)-N-[(3S)-1-methylpiperidin-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717518
N-ethyl-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523510

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 175792726) is formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CNC1CC(NC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.O=CO.
What is the InChIKey of formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is UIBTZBNFGIQEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS.CH2O2/c1-13-4-3-5-14(8-13)18-12-26-19-7-6-15(9-20(19)28-22(26)25-18)21(27)24-17-10-16(11-17)23-2;2-1-3/h3-9,12,16-17,23H,10-11H2,1-2H3,(H,24,27);1H,(H,2,3).
What are the key properties of formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[3-(methylamino)cyclobutyl]-2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 175792726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).