2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C25H27N5O2S — CID 164571726

IUPAC2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCC4CCCN4C)ccc23)cc1
InChIInChI=1S/C25H27N5O2S/c1-26-23(31)17-7-5-16(6-8-17)20-15-30-21-10-9-18(14-22(21)33-25(30)28-20)24(32)27-12-11-19-4-3-13-29(19)2/h5-10,14-15,19H,3-4,11-13H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyVGSHWCLGNBFPAZ-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.79
Rot. Bonds6

About 2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 164571726) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID164571726
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCC4CCCN4C)ccc23)cc1
InChIInChI=1S/C25H27N5O2S/c1-26-23(31)17-7-5-16(6-8-17)20-15-30-21-10-9-18(14-22(21)33-25(30)28-20)24(32)27-12-11-19-4-3-13-29(19)2/h5-10,14-15,19H,3-4,11-13H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyVGSHWCLGNBFPAZ-UHFFFAOYSA-N
XLogP3.79
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 164571726) is 2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCC4CCCN4C)ccc23)cc1.
What is the InChIKey of 2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is VGSHWCLGNBFPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-26-23(31)17-7-5-16(6-8-17)20-15-30-21-10-9-18(14-22(21)33-25(30)28-20)24(32)27-12-11-19-4-3-13-29(19)2/h5-10,14-15,19H,3-4,11-13H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of 2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 164571726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).