N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid

C25H25N5O4S — CID 172763244

IUPACN-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CC5(CNC5)C4)ccc23)cc1.O=CO
InChIInChI=1S/C24H23N5O2S.CH2O2/c1-25-21(30)15-4-2-14(3-5-15)18-11-29-19-7-6-16(8-20(19)32-23(29)28-18)22(31)27-17-9-24(10-17)12-26-13-24;2-1-3/h2-8,11,17,26H,9-10,12-13H2,1H3,(H,25,30)(H,27,31);1H,(H,2,3)
InChIKeyLYZIITACELHZQK-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.76
Rot. Bonds4

About N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid

N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid (PubChem CID 172763244) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid.

Molecular Properties

Compound NameN-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid
PubChem CID172763244
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC NameN-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CC5(CNC5)C4)ccc23)cc1.O=CO
InChIInChI=1S/C24H23N5O2S.CH2O2/c1-25-21(30)15-4-2-14(3-5-15)18-11-29-19-7-6-16(8-20(19)32-23(29)28-18)22(31)27-17-9-24(10-17)12-26-13-24;2-1-3/h2-8,11,17,26H,9-10,12-13H2,1H3,(H,25,30)(H,27,31);1H,(H,2,3)
InChIKeyLYZIITACELHZQK-UHFFFAOYSA-N
XLogP2.76
TPSA124.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid?
The IUPAC name of 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) is N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid.
What is the SMILES notation for N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid?
The canonical SMILES for N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CC5(CNC5)C4)ccc23)cc1.O=CO.
What is the InChIKey of N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid?
The InChIKey is LYZIITACELHZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S.CH2O2/c1-25-21(30)15-4-2-14(3-5-15)18-11-29-19-7-6-16(8-20(19)32-23(29)28-18)22(31)27-17-9-24(10-17)12-26-13-24;2-1-3/h2-8,11,17,26H,9-10,12-13H2,1H3,(H,25,30)(H,27,31);1H,(H,2,3).
What are the key properties of N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid?
N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid has a molecular weight of 491.57 g/mol, XLogP of 2.76, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid is sourced from PubChem (CID 172763244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).