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

C21H29FN4O2S — CID 131954042

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCNCC1F
InChIInChI=1S/C21H29FN4O2S/c1-5-26(18-6-7-23-10-17(18)22)21-14(4)16(11-29-21)19(27)24-9-15-12(2)8-13(3)25-20(15)28/h8,11,15,17-18,23H,5-7,9-10H2,1-4H3,(H,24,27)
InChIKeyZVGMTJYPWBTETC-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.88
Rot. Bonds6

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

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide (PubChem CID 131954042) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
PubChem CID131954042
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCNCC1F
InChIInChI=1S/C21H29FN4O2S/c1-5-26(18-6-7-23-10-17(18)22)21-14(4)16(11-29-21)19(27)24-9-15-12(2)8-13(3)25-20(15)28/h8,11,15,17-18,23H,5-7,9-10H2,1-4H3,(H,24,27)
InChIKeyZVGMTJYPWBTETC-UHFFFAOYSA-N
XLogP2.88
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-3H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 131953996
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 131953998
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]thiophene-3-carboxamide
CID 86763597
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 131953988
US9790212, Example 7
CID 131953989
tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate
CID 131953992
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(piperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 131953993
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]thiophene-3-carboxamide
CID 131953997
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
CID 131953999
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(2-methylpyrrolidin-1-yl)thiophene-3-carboxamide
CID 131954005
2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
CID 131954025
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide
CID 131954039

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide (CID 131954042) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide is CCN(c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCNCC1F.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide?
The InChIKey is ZVGMTJYPWBTETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-5-26(18-6-7-23-10-17(18)22)21-14(4)16(11-29-21)19(27)24-9-15-12(2)8-13(3)25-20(15)28/h8,11,15,17-18,23H,5-7,9-10H2,1-4H3,(H,24,27).
What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide?
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 2.88, 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-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 131954042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).