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

C23H34BrN3O2S — CID 144740497

IUPAC2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide;methane
SMILESC.CCN(c1sc(Br)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCCC1
InChIInChI=1S/C22H30BrN3O2S.CH4/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);1H4
InChIKeySGLSIRHACASTET-UHFFFAOYSA-N
MW496.52 g/mol
LogP5.85
Rot. Bonds6

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

2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide;methane (PubChem CID 144740497) has the molecular formula C23H34BrN3O2S and a molecular weight of 496.52 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;methane.

Molecular Properties

Compound Name2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide;methane
PubChem CID144740497
Molecular FormulaC23H34BrN3O2S
Molecular Weight496.52 g/mol
Exact Mass495.16
IUPAC Name2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide;methane
SMILESC.CCN(c1sc(Br)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCCC1
InChIInChI=1S/C22H30BrN3O2S.CH4/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);1H4
InChIKeySGLSIRHACASTET-UHFFFAOYSA-N
XLogP5.85
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.85
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;methane?
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;methane (CID 144740497) is 2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is SGLSIRHACASTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O2S.CH4/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);1H4.
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;methane?
2-bromo-5-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide;methane has a molecular weight of 496.52 g/mol, XLogP of 5.85, 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;methane is sourced from PubChem (CID 144740497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).