2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide

C21H28BrN3O3S — CID 131954000

IUPAC2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1sc(Br)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
InChIInChI=1S/C21H28BrN3O3S/c1-5-25(15-6-8-28-9-7-15)21-14(4)17(18(22)29-21)20(27)23-11-16-12(2)10-13(3)24-19(16)26/h10,15-16H,5-9,11H2,1-4H3,(H,23,27)
InChIKeyLTDOZHIADVODHQ-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.12
Rot. Bonds6

About 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide

2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (PubChem CID 131954000) has the molecular formula C21H28BrN3O3S and a molecular weight of 482.44 g/mol. Its IUPAC name is 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
PubChem CID131954000
Molecular FormulaC21H28BrN3O3S
Molecular Weight482.44 g/mol
Exact Mass481.10
IUPAC Name2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1sc(Br)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
InChIInChI=1S/C21H28BrN3O3S/c1-5-25(15-6-8-28-9-7-15)21-14(4)17(18(22)29-21)20(27)23-11-16-12(2)10-13(3)24-19(16)26/h10,15-16H,5-9,11H2,1-4H3,(H,23,27)
InChIKeyLTDOZHIADVODHQ-UHFFFAOYSA-N
XLogP4.12
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-3H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 131953996
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 131953988
2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
CID 131954025
2-bromo-5-(diethylamino)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
CID 131954027
2-chloro-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 131954028
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide
CID 131954029
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxamide
CID 131954031
2-bromo-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methylthiophene-3-carboxamide
CID 86763365

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (CID 131954000) is 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide is CCN(c1sc(Br)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1.
What is the InChIKey of 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The InChIKey is LTDOZHIADVODHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O3S/c1-5-25(15-6-8-28-9-7-15)21-14(4)17(18(22)29-21)20(27)23-11-16-12(2)10-13(3)24-19(16)26/h10,15-16H,5-9,11H2,1-4H3,(H,23,27).
What are the key properties of 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide has a molecular weight of 482.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 131954000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).