5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide

C25H35N3O2S — CID 131954014

IUPAC5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESC/C=C(/c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C25H35N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h7,12,14,18-19,21H,8-11,13H2,1-6H3,(H,26,29)/b20-7+
InChIKeyBPPJWCAXBIEFJE-IFRROFPPSA-N
MW441.64 g/mol
LogP4.87
Rot. Bonds6

About 5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide

5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (PubChem CID 131954014) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
PubChem CID131954014
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESC/C=C(/c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C25H35N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h7,12,14,18-19,21H,8-11,13H2,1-6H3,(H,26,29)/b20-7+
InChIKeyBPPJWCAXBIEFJE-IFRROFPPSA-N
XLogP4.87
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (CID 131954014) is 5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is C/C=C(/c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The InChIKey is BPPJWCAXBIEFJE-IFRROFPPSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h7,12,14,18-19,21H,8-11,13H2,1-6H3,(H,26,29)/b20-7+.
What are the key properties of 5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide has a molecular weight of 441.64 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[4-(dimethylamino)cyclohexyl]prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 131954014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).