N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide

C21H21N3O5S — CID 15247231

IUPACN-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide
SMILESCOc1cc(OC)c(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OC)c1
InChIInChI=1S/C21H21N3O5S/c1-27-15-11-18(28-2)17(19(12-15)29-3)13-30(26)21-16(5-4-8-23-21)20(25)24-14-6-9-22-10-7-14/h4-12H,13H2,1-3H3,(H,22,24,25)
InChIKeyICSDELHOOGLSSM-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.06
Rot. Bonds8

About N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide

N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide (PubChem CID 15247231) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide
PubChem CID15247231
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide
SMILESCOc1cc(OC)c(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OC)c1
InChIInChI=1S/C21H21N3O5S/c1-27-15-11-18(28-2)17(19(12-15)29-3)13-30(26)21-16(5-4-8-23-21)20(25)24-14-6-9-22-10-7-14/h4-12H,13H2,1-3H3,(H,22,24,25)
InChIKeyICSDELHOOGLSSM-UHFFFAOYSA-N
XLogP3.06
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide?
The IUPAC name of N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide (CID 15247231) is N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide.
What is the SMILES notation for N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide?
The canonical SMILES for N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide is COc1cc(OC)c(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OC)c1.
What is the InChIKey of N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide?
The InChIKey is ICSDELHOOGLSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-27-15-11-18(28-2)17(19(12-15)29-3)13-30(26)21-16(5-4-8-23-21)20(25)24-14-6-9-22-10-7-14/h4-12H,13H2,1-3H3,(H,22,24,25).
What are the key properties of N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide?
N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-4-yl-2-[(2,4,6-trimethoxyphenyl)methylsulfinyl]pyridine-3-carboxamide is sourced from PubChem (CID 15247231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).