1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C28H33N5OS — CID 175929057

IUPAC1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4)cc3)c(CCCN3CCCCC3)n12
InChIInChI=1S/C28H33N5OS/c29-27(34)21-12-13-23-25(18-21)35-28-31-26(20-10-8-19(9-11-20)22-6-4-14-30-22)24(33(23)28)7-5-17-32-15-2-1-3-16-32/h8-13,18,22,30H,1-7,14-17H2,(H2,29,34)
InChIKeyFKPIRLOHEQQPLZ-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.16
Rot. Bonds7

About 1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 175929057) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is 1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID175929057
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC Name1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4)cc3)c(CCCN3CCCCC3)n12
InChIInChI=1S/C28H33N5OS/c29-27(34)21-12-13-23-25(18-21)35-28-31-26(20-10-8-19(9-11-20)22-6-4-14-30-22)24(33(23)28)7-5-17-32-15-2-1-3-16-32/h8-13,18,22,30H,1-7,14-17H2,(H2,29,34)
InChIKeyFKPIRLOHEQQPLZ-UHFFFAOYSA-N
XLogP5.16
TPSA75.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 175929057) is 1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is NC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4)cc3)c(CCCN3CCCCC3)n12.
What is the InChIKey of 1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is FKPIRLOHEQQPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c29-27(34)21-12-13-23-25(18-21)35-28-31-26(20-10-8-19(9-11-20)22-6-4-14-30-22)24(33(23)28)7-5-17-32-15-2-1-3-16-32/h8-13,18,22,30H,1-7,14-17H2,(H2,29,34).
What are the key properties of 1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperidin-1-ylpropyl)-2-(4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 175929057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).