N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide

C22H29N3O2S — CID 131954011

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide
SMILESC/C=C(/c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCNCC1
InChIInChI=1S/C22H29N3O2S/c1-5-17(16-6-8-23-9-7-16)20-15(4)19(12-28-20)21(26)24-11-18-13(2)10-14(3)25-22(18)27/h5,10,12,16,18,23H,6-9,11H2,1-4H3,(H,24,26)/b17-5+
InChIKeyMKDTWENNVGFEJI-YAXRCOADSA-N
MW399.56 g/mol
LogP3.75
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide (PubChem CID 131954011) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide
PubChem CID131954011
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide
SMILESC/C=C(/c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCNCC1
InChIInChI=1S/C22H29N3O2S/c1-5-17(16-6-8-23-9-7-16)20-15(4)19(12-28-20)21(26)24-11-18-13(2)10-14(3)25-22(18)27/h5,10,12,16,18,23H,6-9,11H2,1-4H3,(H,24,26)/b17-5+
InChIKeyMKDTWENNVGFEJI-YAXRCOADSA-N
XLogP3.75
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide (CID 131954011) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide is C/C=C(/c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCNCC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide?
The InChIKey is MKDTWENNVGFEJI-YAXRCOADSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-5-17(16-6-8-23-9-7-16)20-15(4)19(12-28-20)21(26)24-11-18-13(2)10-14(3)25-22(18)27/h5,10,12,16,18,23H,6-9,11H2,1-4H3,(H,24,26)/b17-5+.
What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide?
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[(E)-1-piperidin-4-ylprop-1-enyl]thiophene-3-carboxamide is sourced from PubChem (CID 131954011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).