(2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide

C18H16BrN5O2S — CID 122177128

IUPAC(2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide
SMILESO=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21
InChIInChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1
InChIKeyJSZBVXMPHMCOIC-SFHVURJKSA-N
MW446.33 g/mol
LogP2.73
Rot. Bonds4

About (2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide

(2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide (PubChem CID 122177128) has the molecular formula C18H16BrN5O2S and a molecular weight of 446.33 g/mol. Its IUPAC name is (2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide
PubChem CID122177128
Molecular FormulaC18H16BrN5O2S
Molecular Weight446.33 g/mol
Exact Mass445.02
IUPAC Name(2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide
SMILESO=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21
InChIInChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1
InChIKeyJSZBVXMPHMCOIC-SFHVURJKSA-N
XLogP2.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-{(2s)-2-[(6-Bromopyridin-2-Yl)carbamoyl]-1,3-Thiazolidin-3-Yl}-2-Oxoethyl)-1h-Pyrazolo[3,4-B]pyridine-3-Carboxamide
CID 122177127
(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 134147033
1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 153695169
(2S)-2-N-(5-bromo-3-pyridinyl)-3-N-(1-carbamoylindol-3-yl)-1,3-thiazolidine-2,3-dicarboxamide
CID 57520756
(2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide
CID 88922095
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 89184033
US11407738, Cmpd No. 527
CID 126623889
2-[2-(1-Methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]-N-[3-(propylsulfanyl)propyl]acetamide
CID 16028926
(R)-3-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)thiazolidine-4-carboxamide
CID 126643129
(S)-3-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)thiazolidine-2-carboxamide
CID 126643251
3-[[[2-[(6-Bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide
CID 130300081
(2S)-N-(6-bromo-2-pyridinyl)-1-(2-indazol-1-ylacetyl)pyrrolidine-2-carboxamide
CID 168298915

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide?
The IUPAC name of (2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide (CID 122177128) is (2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide is O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21.
What is the InChIKey of (2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide?
The InChIKey is JSZBVXMPHMCOIC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1.
What are the key properties of (2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide?
(2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide has a molecular weight of 446.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-bromo-2-pyridinyl)-3-(2-indazol-1-ylacetyl)-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 122177128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).