2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide

C19H15N7O4S2 — CID 155599814

IUPAC2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(-c2cnc3[nH]ccc3c2NONS(=O)(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C19H15N7O4S2/c1-21-18(27)15-10-31-19(24-15)14-9-23-17-13(5-6-22-17)16(14)25-30-26-32(28,29)12-4-2-3-11(7-12)8-20/h2-7,9-10,26H,1H3,(H,21,27)(H2,22,23,25)
InChIKeyBYWMIFRXDZUHOV-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.15
Rot. Bonds7

About 2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide

2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 155599814) has the molecular formula C19H15N7O4S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID155599814
Molecular FormulaC19H15N7O4S2
Molecular Weight469.51 g/mol
Exact Mass469.06
IUPAC Name2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(-c2cnc3[nH]ccc3c2NONS(=O)(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C19H15N7O4S2/c1-21-18(27)15-10-31-19(24-15)14-9-23-17-13(5-6-22-17)16(14)25-30-26-32(28,29)12-4-2-3-11(7-12)8-20/h2-7,9-10,26H,1H3,(H,21,27)(H2,22,23,25)
InChIKeyBYWMIFRXDZUHOV-UHFFFAOYSA-N
XLogP2.15
TPSA161.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (CID 155599814) is 2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide is CNC(=O)c1csc(-c2cnc3[nH]ccc3c2NONS(=O)(=O)c2cccc(C#N)c2)n1.
What is the InChIKey of 2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is BYWMIFRXDZUHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O4S2/c1-21-18(27)15-10-31-19(24-15)14-9-23-17-13(5-6-22-17)16(14)25-30-26-32(28,29)12-4-2-3-11(7-12)8-20/h2-7,9-10,26H,1H3,(H,21,27)(H2,22,23,25).
What are the key properties of 2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-cyanophenyl)sulfonylamino]oxyamino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155599814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).