1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide

C22H33N3O3S — CID 46904282

IUPAC1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide
SMILESCCCCN1C(=O)C(CC(=O)NCc2cccs2)CC(C(=O)N(CC)CC)=C1C
InChIInChI=1S/C22H33N3O3S/c1-5-8-11-25-16(4)19(22(28)24(6-2)7-3)13-17(21(25)27)14-20(26)23-15-18-10-9-12-29-18/h9-10,12,17H,5-8,11,13-15H2,1-4H3,(H,23,26)
InChIKeyWISHCDKRLLTYPB-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.55
Rot. Bonds10

About 1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide

1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide (PubChem CID 46904282) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide
PubChem CID46904282
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide
SMILESCCCCN1C(=O)C(CC(=O)NCc2cccs2)CC(C(=O)N(CC)CC)=C1C
InChIInChI=1S/C22H33N3O3S/c1-5-8-11-25-16(4)19(22(28)24(6-2)7-3)13-17(21(25)27)14-20(26)23-15-18-10-9-12-29-18/h9-10,12,17H,5-8,11,13-15H2,1-4H3,(H,23,26)
InChIKeyWISHCDKRLLTYPB-UHFFFAOYSA-N
XLogP3.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide (CID 46904282) is 1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide is CCCCN1C(=O)C(CC(=O)NCc2cccs2)CC(C(=O)N(CC)CC)=C1C.
What is the InChIKey of 1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide?
The InChIKey is WISHCDKRLLTYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-5-8-11-25-16(4)19(22(28)24(6-2)7-3)13-17(21(25)27)14-20(26)23-15-18-10-9-12-29-18/h9-10,12,17H,5-8,11,13-15H2,1-4H3,(H,23,26).
What are the key properties of 1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide?
1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N,N-diethyl-6-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 46904282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).