N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide

C17H16BrClN4O2S — CID 58255786

IUPACN-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cc(Br)cc2nn(C3CCCCO3)cc12)c1csc(CCl)n1
InChIInChI=1S/C17H16BrClN4O2S/c18-10-5-12(21-17(24)14-9-26-15(7-19)20-14)11-8-23(22-13(11)6-10)16-3-1-2-4-25-16/h5-6,8-9,16H,1-4,7H2,(H,21,24)
InChIKeyASOQICBBVSLLOZ-UHFFFAOYSA-N
MW455.77 g/mol
LogP4.95
Rot. Bonds4

About N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide

N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide (PubChem CID 58255786) has the molecular formula C17H16BrClN4O2S and a molecular weight of 455.77 g/mol. Its IUPAC name is N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide
PubChem CID58255786
Molecular FormulaC17H16BrClN4O2S
Molecular Weight455.77 g/mol
Exact Mass453.99
IUPAC NameN-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cc(Br)cc2nn(C3CCCCO3)cc12)c1csc(CCl)n1
InChIInChI=1S/C17H16BrClN4O2S/c18-10-5-12(21-17(24)14-9-26-15(7-19)20-14)11-8-23(22-13(11)6-10)16-3-1-2-4-25-16/h5-6,8-9,16H,1-4,7H2,(H,21,24)
InChIKeyASOQICBBVSLLOZ-UHFFFAOYSA-N
XLogP4.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide (CID 58255786) is N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cc(Br)cc2nn(C3CCCCO3)cc12)c1csc(CCl)n1.
What is the InChIKey of N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ASOQICBBVSLLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4O2S/c18-10-5-12(21-17(24)14-9-26-15(7-19)20-14)11-8-23(22-13(11)6-10)16-3-1-2-4-25-16/h5-6,8-9,16H,1-4,7H2,(H,21,24).
What are the key properties of N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide?
N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 455.77 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-(oxan-2-yl)indazol-4-yl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58255786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).