5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide

C23H22N6O3S — CID 118381630

IUPAC5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
SMILESO=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(CN4CCS(=O)(=O)CC4)c3)cc12
InChIInChI=1S/C23H22N6O3S/c30-23(26-19-2-1-5-24-14-19)22-20-11-17(3-4-21(20)27-28-22)18-10-16(12-25-13-18)15-29-6-8-33(31,32)9-7-29/h1-5,10-14H,6-9,15H2,(H,26,30)(H,27,28)
InChIKeyWJCQXJYDHWQOCO-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.50
Rot. Bonds5

About 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide

5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide (PubChem CID 118381630) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
PubChem CID118381630
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
SMILESO=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(CN4CCS(=O)(=O)CC4)c3)cc12
InChIInChI=1S/C23H22N6O3S/c30-23(26-19-2-1-5-24-14-19)22-20-11-17(3-4-21(20)27-28-22)18-10-16(12-25-13-18)15-29-6-8-33(31,32)9-7-29/h1-5,10-14H,6-9,15H2,(H,26,30)(H,27,28)
InChIKeyWJCQXJYDHWQOCO-UHFFFAOYSA-N
XLogP2.50
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide (CID 118381630) is 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide is O=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(CN4CCS(=O)(=O)CC4)c3)cc12.
What is the InChIKey of 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide?
The InChIKey is WJCQXJYDHWQOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c30-23(26-19-2-1-5-24-14-19)22-20-11-17(3-4-21(20)27-28-22)18-10-16(12-25-13-18)15-29-6-8-33(31,32)9-7-29/h1-5,10-14H,6-9,15H2,(H,26,30)(H,27,28).
What are the key properties of 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide?
5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).