2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide

C25H26N4O4S — CID 139795793

IUPAC2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCOc1ccc(CSc2ncccc2C(=O)Nc2ccnc(N3CCC(=O)CC3)c2)c(OC)c1
InChIInChI=1S/C25H26N4O4S/c1-32-20-6-5-17(22(15-20)33-2)16-34-25-21(4-3-10-27-25)24(31)28-18-7-11-26-23(14-18)29-12-8-19(30)9-13-29/h3-7,10-11,14-15H,8-9,12-13,16H2,1-2H3,(H,26,28,31)
InChIKeyHRFOQOKPBNVUGG-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.21
Rot. Bonds8

About 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide

2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 139795793) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
PubChem CID139795793
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCOc1ccc(CSc2ncccc2C(=O)Nc2ccnc(N3CCC(=O)CC3)c2)c(OC)c1
InChIInChI=1S/C25H26N4O4S/c1-32-20-6-5-17(22(15-20)33-2)16-34-25-21(4-3-10-27-25)24(31)28-18-7-11-26-23(14-18)29-12-8-19(30)9-13-29/h3-7,10-11,14-15H,8-9,12-13,16H2,1-2H3,(H,26,28,31)
InChIKeyHRFOQOKPBNVUGG-UHFFFAOYSA-N
XLogP4.21
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(dimethylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 10836089
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
CID 10506230
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(dimethylamino)-5-methyl-4-pyridinyl]pyridine-3-carboxamide
CID 10717873
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-propan-2-yl-N-pyridin-4-ylpyridine-3-carboxamide
CID 10574297
N-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carboxamide
CID 3375303
2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 10339739
N-(3,5-dimethoxyphenyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 27667349
N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23151010
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 43009912
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 67160270
2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10688093
2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-[2-(methoxymethoxymethyl)-4-pyridinyl]pyridine-3-carboxamide
CID 139795779

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide (CID 139795793) is 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide is COc1ccc(CSc2ncccc2C(=O)Nc2ccnc(N3CCC(=O)CC3)c2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide?
The InChIKey is HRFOQOKPBNVUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-32-20-6-5-17(22(15-20)33-2)16-34-25-21(4-3-10-27-25)24(31)28-18-7-11-26-23(14-18)29-12-8-19(30)9-13-29/h3-7,10-11,14-15H,8-9,12-13,16H2,1-2H3,(H,26,28,31).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide?
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 139795793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).