N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide

C20H17BrN4OS — CID 139593051

IUPACN-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)c1cc(Br)cc2c1cnn2C1CCCC1
InChIInChI=1S/C20H17BrN4OS/c21-12-7-15(16-10-23-25(18(16)8-12)14-3-1-2-4-14)20(26)24-13-5-6-19-17(9-13)22-11-27-19/h5-11,14H,1-4H2,(H,24,26)
InChIKeyKSKNBUMWRIBKTF-UHFFFAOYSA-N
MW441.35 g/mol
LogP5.78
Rot. Bonds3

About N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide

N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide (PubChem CID 139593051) has the molecular formula C20H17BrN4OS and a molecular weight of 441.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide
PubChem CID139593051
Molecular FormulaC20H17BrN4OS
Molecular Weight441.35 g/mol
Exact Mass440.03
IUPAC NameN-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)c1cc(Br)cc2c1cnn2C1CCCC1
InChIInChI=1S/C20H17BrN4OS/c21-12-7-15(16-10-23-25(18(16)8-12)14-3-1-2-4-14)20(26)24-13-5-6-19-17(9-13)22-11-27-19/h5-11,14H,1-4H2,(H,24,26)
InChIKeyKSKNBUMWRIBKTF-UHFFFAOYSA-N
XLogP5.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide (CID 139593051) is N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide is O=C(Nc1ccc2scnc2c1)c1cc(Br)cc2c1cnn2C1CCCC1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide?
The InChIKey is KSKNBUMWRIBKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4OS/c21-12-7-15(16-10-23-25(18(16)8-12)14-3-1-2-4-14)20(26)24-13-5-6-19-17(9-13)22-11-27-19/h5-11,14H,1-4H2,(H,24,26).
What are the key properties of N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide?
N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide has a molecular weight of 441.35 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-6-bromo-1-cyclopentylindazole-4-carboxamide is sourced from PubChem (CID 139593051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).