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

C21H28ClN3O3S — CID 86764910

IUPAC5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide
SMILESCCN(c1c(Cl)sc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C21H28ClN3O3S/c1-5-25(15-6-8-28-9-7-15)17-14(4)18(29-19(17)22)21(27)23-11-16-12(2)10-13(3)24-20(16)26/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyPIUDMQZOXJMZKR-UHFFFAOYSA-N
MW437.99 g/mol
LogP3.95
Rot. Bonds6

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

5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide (PubChem CID 86764910) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide
PubChem CID86764910
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide
SMILESCCN(c1c(Cl)sc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C21H28ClN3O3S/c1-5-25(15-6-8-28-9-7-15)17-14(4)18(29-19(17)22)21(27)23-11-16-12(2)10-13(3)24-20(16)26/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyPIUDMQZOXJMZKR-UHFFFAOYSA-N
XLogP3.95
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide;methyl 5-chloro-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylate
CID 158547966
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-propan-2-ylbenzamide
CID 90151374
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazole-3-carboxamide;5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazole-3-carboxylic acid
CID 158290580
5-azido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 90150961
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethenyl-3-[ethyl-[4-[methyl(oxan-4-yl)amino]cyclohexyl]amino]-2-methylbenzamide
CID 121380968
5-chloro-3-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 66576312
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide
CID 158871601
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methylbenzamide
CID 135179319
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid
CID 165026099
3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 155215884

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide (CID 86764910) is 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide is CCN(c1c(Cl)sc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide?
The InChIKey is PIUDMQZOXJMZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c1-5-25(15-6-8-28-9-7-15)17-14(4)18(29-19(17)22)21(27)23-11-16-12(2)10-13(3)24-20(16)26/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide?
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide has a molecular weight of 437.99 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 86764910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).