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

C22H29ClN4O3S — CID 157417554

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride
SMILESCl.[C-]#[N+]c1sc(N(CC)C2CCOCC2)c(C)c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C22H28N4O3S.ClH/c1-6-26(16-7-9-29-10-8-16)22-15(4)18(21(23-5)30-22)20(28)24-12-17-13(2)11-14(3)25-19(17)27;/h11,16H,6-10,12H2,1-4H3,(H,24,28)(H,25,27);1H
InChIKeyOGLDQSYRLTVPNW-UHFFFAOYSA-N
MW465.02 g/mol
LogP4.27
Rot. Bonds6

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride (PubChem CID 157417554) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride
PubChem CID157417554
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride
SMILESCl.[C-]#[N+]c1sc(N(CC)C2CCOCC2)c(C)c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C22H28N4O3S.ClH/c1-6-26(16-7-9-29-10-8-16)22-15(4)18(21(23-5)30-22)20(28)24-12-17-13(2)11-14(3)25-19(17)27;/h11,16H,6-10,12H2,1-4H3,(H,24,28)(H,25,27);1H
InChIKeyOGLDQSYRLTVPNW-UHFFFAOYSA-N
XLogP4.27
TPSA78.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-N-((1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)thiophene-3-carboxamide
CID 86763596
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 131953988
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxamide
CID 131954031
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 86764255
5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 86765027
5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 123971462
4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-5-(oxan-4-ylamino)thiophene-3-carboxamide
CID 144740455
2-bromo-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methylthiophene-3-carboxamide
CID 86763365
2-chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methylthiophene-3-carboxamide
CID 86763932
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2,4-dimethylthiophene-3-carboxamide
CID 86763933
2-cyano-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methylthiophene-3-carboxamide
CID 86763934
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxamide
CID 86764036

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-isocyano-4-methylthiophene-3-carboxamide;hydrochloride?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride (CID 157417554) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride is Cl.[C-]#[N+]c1sc(N(CC)C2CCOCC2)c(C)c1C(=O)NCc1c(C)cc(C)[nH]c1=O.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride?
The InChIKey is OGLDQSYRLTVPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S.ClH/c1-6-26(16-7-9-29-10-8-16)22-15(4)18(21(23-5)30-22)20(28)24-12-17-13(2)11-14(3)25-19(17)27;/h11,16H,6-10,12H2,1-4H3,(H,24,28)(H,25,27);1H.
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-isocyano-4-methylthiophene-3-carboxamide;hydrochloride has a molecular weight of 465.02 g/mol, XLogP of 4.27, 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-isocyano-4-methylthiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 157417554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).