N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide

C26H37N3O3S — CID 121377640

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide
SMILESCOC1CN(C2CCC([C@@H](C)c3scc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c3C)CC2)C1
InChIInChI=1S/C26H37N3O3S/c1-15-10-16(2)28-26(31)22(15)11-27-25(30)23-14-33-24(18(23)4)17(3)19-6-8-20(9-7-19)29-12-21(13-29)32-5/h10,14,17,19-21H,6-9,11-13H2,1-5H3,(H,27,30)(H,28,31)/t17-,19?,20?/m1/s1
InChIKeyCKEIRRVXKZLWHJ-QHGAOEGBSA-N
MW471.67 g/mol
LogP4.28
Rot. Bonds7

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide (PubChem CID 121377640) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide
PubChem CID121377640
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide
SMILESCOC1CN(C2CCC([C@@H](C)c3scc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c3C)CC2)C1
InChIInChI=1S/C26H37N3O3S/c1-15-10-16(2)28-26(31)22(15)11-27-25(30)23-14-33-24(18(23)4)17(3)19-6-8-20(9-7-19)29-12-21(13-29)32-5/h10,14,17,19-21H,6-9,11-13H2,1-5H3,(H,27,30)(H,28,31)/t17-,19?,20?/m1/s1
InChIKeyCKEIRRVXKZLWHJ-QHGAOEGBSA-N
XLogP4.28
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide (CID 121377640) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide is COC1CN(C2CCC([C@@H](C)c3scc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c3C)CC2)C1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide?
The InChIKey is CKEIRRVXKZLWHJ-QHGAOEGBSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-15-10-16(2)28-26(31)22(15)11-27-25(30)23-14-33-24(18(23)4)17(3)19-6-8-20(9-7-19)29-12-21(13-29)32-5/h10,14,17,19-21H,6-9,11-13H2,1-5H3,(H,27,30)(H,28,31)/t17-,19?,20?/m1/s1.
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide has a molecular weight of 471.67 g/mol, XLogP of 4.28, 7 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-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 121377640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).