2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C14H16BrN3O3S2 — CID 4112345

IUPAC2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CBr)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIInChI=1S/C14H16BrN3O3S2/c15-9-13(19)17-14-16-11-5-4-10(8-12(11)22-14)23(20,21)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H,16,17,19)
InChIKeyGMUZGRISNTWBGM-UHFFFAOYSA-N
MW418.34 g/mol
LogP2.80
Rot. Bonds4

About 2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide

2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4112345) has the molecular formula C14H16BrN3O3S2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID4112345
Molecular FormulaC14H16BrN3O3S2
Molecular Weight418.34 g/mol
Exact Mass416.98
IUPAC Name2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CBr)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIInChI=1S/C14H16BrN3O3S2/c15-9-13(19)17-14-16-11-5-4-10(8-12(11)22-14)23(20,21)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H,16,17,19)
InChIKeyGMUZGRISNTWBGM-UHFFFAOYSA-N
XLogP2.80
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4047016
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3345970
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
2-benzylsulfanyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4569770
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
cis-(1R,2S)-2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 52500457
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191
2-(2-methoxyphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 3272623
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 2138961

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 4112345) is 2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide is O=C(CBr)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1.
What is the InChIKey of 2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is GMUZGRISNTWBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3S2/c15-9-13(19)17-14-16-11-5-4-10(8-12(11)22-14)23(20,21)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H,16,17,19).
What are the key properties of 2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 418.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4112345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).