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

C22H28N4O3S — CID 86763934

IUPAC2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1sc(C#N)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C22H28N4O3S/c1-5-26(16-6-8-29-9-7-16)22-15(4)19(18(11-23)30-22)21(28)24-12-17-13(2)10-14(3)25-20(17)27/h10,16H,5-9,12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyFRTKPKWRJMIGMN-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.17
Rot. Bonds6

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

2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (PubChem CID 86763934) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
PubChem CID86763934
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1sc(C#N)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C22H28N4O3S/c1-5-26(16-6-8-29-9-7-16)22-15(4)19(18(11-23)30-22)21(28)24-12-17-13(2)10-14(3)25-20(17)27/h10,16H,5-9,12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyFRTKPKWRJMIGMN-UHFFFAOYSA-N
XLogP3.17
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (CID 86763934) is 2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide is CCN(c1sc(C#N)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of 2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The InChIKey is FRTKPKWRJMIGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-5-26(16-6-8-29-9-7-16)22-15(4)19(18(11-23)30-22)21(28)24-12-17-13(2)10-14(3)25-20(17)27/h10,16H,5-9,12H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of 2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 86763934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).