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

C26H39N5O3S — CID 131954031

IUPACN-[(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
SMILESCCN(c1sc(N2CCN(C)CC2)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
InChIInChI=1S/C26H39N5O3S/c1-6-31(20-7-13-34-14-8-20)25-19(4)22(26(35-25)30-11-9-29(5)10-12-30)24(33)27-16-21-17(2)15-18(3)28-23(21)32/h15,20-21H,6-14,16H2,1-5H3,(H,27,33)
InChIKeyJZDCGKBLYLIUCC-UHFFFAOYSA-N
MW501.70 g/mol
LogP3.11
Rot. Bonds7

About 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

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 (PubChem CID 131954031) has the molecular formula C26H39N5O3S and a molecular weight of 501.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID131954031
Molecular FormulaC26H39N5O3S
Molecular Weight501.70 g/mol
Exact Mass501.28
IUPAC NameN-[(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
SMILESCCN(c1sc(N2CCN(C)CC2)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
InChIInChI=1S/C26H39N5O3S/c1-6-31(20-7-13-34-14-8-20)25-19(4)22(26(35-25)30-11-9-29(5)10-12-30)24(33)27-16-21-17(2)15-18(3)28-23(21)32/h15,20-21H,6-14,16H2,1-5H3,(H,27,33)
InChIKeyJZDCGKBLYLIUCC-UHFFFAOYSA-N
XLogP3.11
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.70
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(c1sc(N2CCN(C)CC2)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1.
What is the InChIKey of 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?
The InChIKey is JZDCGKBLYLIUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3S/c1-6-31(20-7-13-34-14-8-20)25-19(4)22(26(35-25)30-11-9-29(5)10-12-30)24(33)27-16-21-17(2)15-18(3)28-23(21)32/h15,20-21H,6-14,16H2,1-5H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 501.70 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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(oxan-4-yl)amino]-4-methyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxamide is sourced from PubChem (CID 131954031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).