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

C21H29N3O3S — CID 134819730

IUPACN-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCC2C(=O)C=C(C)N=C2C)c1C)C1CCOCC1
InChIInChI=1S/C21H29N3O3S/c1-5-24(16-6-8-27-9-7-16)21-14(3)18(12-28-21)20(26)22-11-17-15(4)23-13(2)10-19(17)25/h10,12,16-17H,5-9,11H2,1-4H3,(H,22,26)
InChIKeyHCMUWTBQKZLUDM-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.36
Rot. Bonds6

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

N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (PubChem CID 134819730) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
PubChem CID134819730
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCC2C(=O)C=C(C)N=C2C)c1C)C1CCOCC1
InChIInChI=1S/C21H29N3O3S/c1-5-24(16-6-8-27-9-7-16)21-14(3)18(12-28-21)20(26)22-11-17-15(4)23-13(2)10-19(17)25/h10,12,16-17H,5-9,11H2,1-4H3,(H,22,26)
InChIKeyHCMUWTBQKZLUDM-UHFFFAOYSA-N
XLogP3.36
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (CID 134819730) is N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide is CCN(c1scc(C(=O)NCC2C(=O)C=C(C)N=C2C)c1C)C1CCOCC1.
What is the InChIKey of N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The InChIKey is HCMUWTBQKZLUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-5-24(16-6-8-27-9-7-16)21-14(3)18(12-28-21)20(26)22-11-17-15(4)23-13(2)10-19(17)25/h10,12,16-17H,5-9,11H2,1-4H3,(H,22,26).
What are the key properties of N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 134819730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).