2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide

C18H16BrN3OS — CID 42013873

IUPAC2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
SMILESO=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccccc1Br
InChIInChI=1S/C18H16BrN3OS/c19-14-6-2-1-5-13(14)17(23)20-12-7-8-15-16(11-12)24-18(21-15)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)
InChIKeyFWWUGZUWWLSDHL-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.91
Rot. Bonds3

About 2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide

2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 42013873) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
PubChem CID42013873
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
SMILESO=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccccc1Br
InChIInChI=1S/C18H16BrN3OS/c19-14-6-2-1-5-13(14)17(23)20-12-7-8-15-16(11-12)24-18(21-15)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)
InChIKeyFWWUGZUWWLSDHL-UHFFFAOYSA-N
XLogP4.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
2-methyl-5-(methylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24613183
2-bromo-N-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]benzamide
CID 46291167
(2R)-2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)propanamide
CID 119839191
2-(2-amino-2-oxoethyl)sulfanyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 55432876
2-bromo-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 28987913
1-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 119839211
N-(4-methylphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 46261514
2,5-dichloro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 37040838
N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide;dihydrochloride
CID 119839152
N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112818900

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide (CID 42013873) is 2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide is O=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is FWWUGZUWWLSDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c19-14-6-2-1-5-13(14)17(23)20-12-7-8-15-16(11-12)24-18(21-15)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10H2,(H,20,23).
What are the key properties of 2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 402.32 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 42013873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).