N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide

C26H28N4O2S — CID 167691694

IUPACN-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCCCN4CCCC4)ccc23)cc1
InChIInChI=1S/C26H28N4O2S/c1-27-25(32)19-9-7-18(8-10-19)21-17-30-22-12-11-20(16-24(22)33-26(30)28-21)23(31)6-2-3-13-29-14-4-5-15-29/h7-12,16-17H,2-6,13-15H2,1H3,(H,27,32)
InChIKeyXARPLSBUDLWPEB-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.02
Rot. Bonds8

About N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide

N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide (PubChem CID 167691694) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
PubChem CID167691694
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCCCN4CCCC4)ccc23)cc1
InChIInChI=1S/C26H28N4O2S/c1-27-25(32)19-9-7-18(8-10-19)21-17-30-22-12-11-20(16-24(22)33-26(30)28-21)23(31)6-2-3-13-29-14-4-5-15-29/h7-12,16-17H,2-6,13-15H2,1H3,(H,27,32)
InChIKeyXARPLSBUDLWPEB-UHFFFAOYSA-N
XLogP5.02
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide?
The IUPAC name of N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide (CID 167691694) is N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide?
The canonical SMILES for N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCCCN4CCCC4)ccc23)cc1.
What is the InChIKey of N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide?
The InChIKey is XARPLSBUDLWPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-27-25(32)19-9-7-18(8-10-19)21-17-30-22-12-11-20(16-24(22)33-26(30)28-21)23(31)6-2-3-13-29-14-4-5-15-29/h7-12,16-17H,2-6,13-15H2,1H3,(H,27,32).
What are the key properties of N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide?
N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide has a molecular weight of 460.60 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide is sourced from PubChem (CID 167691694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).