6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid

C20H27N3O3S — CID 118971119

IUPAC6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid
SMILESCC(C)(C)C1CCc2c(sc3nc(C(=O)O)c(CN4CCCCC4=O)n23)C1
InChIInChI=1S/C20H27N3O3S/c1-20(2,3)12-7-8-13-15(10-12)27-19-21-17(18(25)26)14(23(13)19)11-22-9-5-4-6-16(22)24/h12H,4-11H2,1-3H3,(H,25,26)
InChIKeyRZTMWDTWIDCYFO-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.76
Rot. Bonds3

About 6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid

6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid (PubChem CID 118971119) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid
PubChem CID118971119
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid
SMILESCC(C)(C)C1CCc2c(sc3nc(C(=O)O)c(CN4CCCCC4=O)n23)C1
InChIInChI=1S/C20H27N3O3S/c1-20(2,3)12-7-8-13-15(10-12)27-19-21-17(18(25)26)14(23(13)19)11-22-9-5-4-6-16(22)24/h12H,4-11H2,1-3H3,(H,25,26)
InChIKeyRZTMWDTWIDCYFO-UHFFFAOYSA-N
XLogP3.76
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid?
The IUPAC name of 6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid (CID 118971119) is 6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid?
The canonical SMILES for 6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid is CC(C)(C)C1CCc2c(sc3nc(C(=O)O)c(CN4CCCCC4=O)n23)C1.
What is the InChIKey of 6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid?
The InChIKey is RZTMWDTWIDCYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-20(2,3)12-7-8-13-15(10-12)27-19-21-17(18(25)26)14(23(13)19)11-22-9-5-4-6-16(22)24/h12H,4-11H2,1-3H3,(H,25,26).
What are the key properties of 6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid?
6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid has a molecular weight of 389.52 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-[(2-oxopiperidin-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid is sourced from PubChem (CID 118971119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).