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

C25H38N4O2S — CID 131954039

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide
SMILESCCN(C)C1CCC(N(CC)c2scc(C(=O)NCC3C(=O)N=C(C)C=C3C)c2C)CC1
InChIInChI=1S/C25H38N4O2S/c1-7-28(6)19-9-11-20(12-10-19)29(8-2)25-18(5)22(15-32-25)23(30)26-14-21-16(3)13-17(4)27-24(21)31/h13,15,19-21H,7-12,14H2,1-6H3,(H,26,30)
InChIKeyYPKXWTSDSRMEFL-UHFFFAOYSA-N
MW458.67 g/mol
LogP4.44
Rot. Bonds8

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

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide (PubChem CID 131954039) has the molecular formula C25H38N4O2S and a molecular weight of 458.67 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide
PubChem CID131954039
Molecular FormulaC25H38N4O2S
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide
SMILESCCN(C)C1CCC(N(CC)c2scc(C(=O)NCC3C(=O)N=C(C)C=C3C)c2C)CC1
InChIInChI=1S/C25H38N4O2S/c1-7-28(6)19-9-11-20(12-10-19)29(8-2)25-18(5)22(15-32-25)23(30)26-14-21-16(3)13-17(4)27-24(21)31/h13,15,19-21H,7-12,14H2,1-6H3,(H,26,30)
InChIKeyYPKXWTSDSRMEFL-UHFFFAOYSA-N
XLogP4.44
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 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) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide is CCN(C)C1CCC(N(CC)c2scc(C(=O)NCC3C(=O)N=C(C)C=C3C)c2C)CC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide?
The InChIKey is YPKXWTSDSRMEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2S/c1-7-28(6)19-9-11-20(12-10-19)29(8-2)25-18(5)22(15-32-25)23(30)26-14-21-16(3)13-17(4)27-24(21)31/h13,15,19-21H,7-12,14H2,1-6H3,(H,26,30).
What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide?
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide has a molecular weight of 458.67 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 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-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 131954039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).