N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide

C23H32N4O2S — CID 131954043

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1csc(N2CCCC2C2CCNCC2)c1C
InChIInChI=1S/C23H32N4O2S/c1-14-11-15(2)26-22(29)18(14)12-25-21(28)19-13-30-23(16(19)3)27-10-4-5-20(27)17-6-8-24-9-7-17/h11,13,17-18,20,24H,4-10,12H2,1-3H3,(H,25,28)
InChIKeyHJOPTESPSWQKBZ-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.32
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide (PubChem CID 131954043) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide
PubChem CID131954043
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1csc(N2CCCC2C2CCNCC2)c1C
InChIInChI=1S/C23H32N4O2S/c1-14-11-15(2)26-22(29)18(14)12-25-21(28)19-13-30-23(16(19)3)27-10-4-5-20(27)17-6-8-24-9-7-17/h11,13,17-18,20,24H,4-10,12H2,1-3H3,(H,25,28)
InChIKeyHJOPTESPSWQKBZ-UHFFFAOYSA-N
XLogP3.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide (CID 131954043) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1csc(N2CCCC2C2CCNCC2)c1C.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide?
The InChIKey is HJOPTESPSWQKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-14-11-15(2)26-22(29)18(14)12-25-21(28)19-13-30-23(16(19)3)27-10-4-5-20(27)17-6-8-24-9-7-17/h11,13,17-18,20,24H,4-10,12H2,1-3H3,(H,25,28).
What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide?
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-piperidin-4-ylpyrrolidin-1-yl)thiophene-3-carboxamide is sourced from PubChem (CID 131954043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).