2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide

C22H30BrN3O2S — CID 137383792

IUPAC2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESCCN(c1sc(Br)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCCC1
InChIInChI=1S/C22H30BrN3O2S/c1-5-26(16-9-7-6-8-10-16)22-15(4)18(19(23)29-22)21(28)24-12-17-13(2)11-14(3)25-20(17)27/h11,16H,5-10,12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyYIZBHUCYIIWMJB-UHFFFAOYSA-N
MW480.47 g/mol
LogP5.21
Rot. Bonds6

About 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide

2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (PubChem CID 137383792) has the molecular formula C22H30BrN3O2S and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
PubChem CID137383792
Molecular FormulaC22H30BrN3O2S
Molecular Weight480.47 g/mol
Exact Mass479.12
IUPAC Name2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESCCN(c1sc(Br)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCCC1
InChIInChI=1S/C22H30BrN3O2S/c1-5-26(16-9-7-6-8-10-16)22-15(4)18(19(23)29-22)21(28)24-12-17-13(2)11-14(3)25-20(17)27/h11,16H,5-10,12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyYIZBHUCYIIWMJB-UHFFFAOYSA-N
XLogP5.21
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (CID 137383792) is 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is CCN(c1sc(Br)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCCC1.
What is the InChIKey of 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The InChIKey is YIZBHUCYIIWMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O2S/c1-5-26(16-9-7-6-8-10-16)22-15(4)18(19(23)29-22)21(28)24-12-17-13(2)11-14(3)25-20(17)27/h11,16H,5-10,12H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide has a molecular weight of 480.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 137383792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).