2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide

C27H33N5O4S — CID 10506230

IUPAC2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCOc1ccc(CSc2nc(N(C)C)ccc2C(=O)Nc2ccnc(N3CCC(O)CC3)c2)c(OC)c1
InChIInChI=1S/C27H33N5O4S/c1-31(2)24-8-7-22(27(30-24)37-17-18-5-6-21(35-3)16-23(18)36-4)26(34)29-19-9-12-28-25(15-19)32-13-10-20(33)11-14-32/h5-9,12,15-16,20,33H,10-11,13-14,17H2,1-4H3,(H,28,29,34)
InChIKeyMPSZNMSTKKXMPL-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.07
Rot. Bonds9

About 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide

2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 10506230) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
PubChem CID10506230
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCOc1ccc(CSc2nc(N(C)C)ccc2C(=O)Nc2ccnc(N3CCC(O)CC3)c2)c(OC)c1
InChIInChI=1S/C27H33N5O4S/c1-31(2)24-8-7-22(27(30-24)37-17-18-5-6-21(35-3)16-23(18)36-4)26(34)29-19-9-12-28-25(15-19)32-13-10-20(33)11-14-32/h5-9,12,15-16,20,33H,10-11,13-14,17H2,1-4H3,(H,28,29,34)
InChIKeyMPSZNMSTKKXMPL-UHFFFAOYSA-N
XLogP4.07
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-oxopiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide
CID 139795793
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(dimethylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 10836089
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-propan-2-yl-N-pyridin-4-ylpyridine-3-carboxamide
CID 10574297
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(dimethylamino)-5-methyl-4-pyridinyl]pyridine-3-carboxamide
CID 10717873
2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 139795755
1-[4-(3,4-dimethoxyanilino)-2-pyridinyl]piperidin-4-ol
CID 70653946
2,4-dimethoxy-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]benzamide
CID 46504665
N-[4-[4-[(2,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 42451584
N-[(2,4-dimethoxyphenyl)methyl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)methanamine
CID 47030593
N-(2,4-dimethoxyphenyl)-4-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959514
N-(2,4-dimethoxyphenyl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168975
2,4-dimethoxy-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)benzamide
CID 4648744

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide (CID 10506230) is 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide is COc1ccc(CSc2nc(N(C)C)ccc2C(=O)Nc2ccnc(N3CCC(O)CC3)c2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide?
The InChIKey is MPSZNMSTKKXMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-31(2)24-8-7-22(27(30-24)37-17-18-5-6-21(35-3)16-23(18)36-4)26(34)29-19-9-12-28-25(15-19)32-13-10-20(33)11-14-32/h5-9,12,15-16,20,33H,10-11,13-14,17H2,1-4H3,(H,28,29,34).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide?
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methylsulfanyl]-6-(dimethylamino)-N-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 10506230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).