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

C22H31N3O3S — CID 86763933

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide
SMILESCCN(c1sc(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C22H31N3O3S/c1-6-25(17-7-9-28-10-8-17)22-15(4)19(16(5)29-22)21(27)23-12-18-13(2)11-14(3)24-20(18)26/h11,17H,6-10,12H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyXPVCBYVRTZJYLK-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.61
Rot. Bonds6

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide (PubChem CID 86763933) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide
PubChem CID86763933
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide
SMILESCCN(c1sc(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C22H31N3O3S/c1-6-25(17-7-9-28-10-8-17)22-15(4)19(16(5)29-22)21(27)23-12-18-13(2)11-14(3)24-20(18)26/h11,17H,6-10,12H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyXPVCBYVRTZJYLK-UHFFFAOYSA-N
XLogP3.61
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide (CID 86763933) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide is CCN(c1sc(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide?
The InChIKey is XPVCBYVRTZJYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-6-25(17-7-9-28-10-8-17)22-15(4)19(16(5)29-22)21(27)23-12-18-13(2)11-14(3)24-20(18)26/h11,17H,6-10,12H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2,4-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 86763933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).