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

C23H31N3O2S — CID 131954013

IUPAC5-[(E)-1-(4-aminocyclohexyl)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)CC1
InChIInChI=1S/C23H31N3O2S/c1-5-18(16-6-8-17(24)9-7-16)21-15(4)20(12-29-21)22(27)25-11-19-13(2)10-14(3)26-23(19)28/h5,10,12,16-17,19H,6-9,11,24H2,1-4H3,(H,25,27)/b18-5+
InChIKeyOVAJPNLRTCMNAY-BLLMUTORSA-N
MW413.59 g/mol
LogP4.27
Rot. Bonds5

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

5-[(E)-1-(4-aminocyclohexyl)prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (PubChem CID 131954013) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 5-[(E)-1-(4-aminocyclohexyl)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-aminocyclohexyl)prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
PubChem CID131954013
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name5-[(E)-1-(4-aminocyclohexyl)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)CC1
InChIInChI=1S/C23H31N3O2S/c1-5-18(16-6-8-17(24)9-7-16)21-15(4)20(12-29-21)22(27)25-11-19-13(2)10-14(3)26-23(19)28/h5,10,12,16-17,19H,6-9,11,24H2,1-4H3,(H,25,27)/b18-5+
InChIKeyOVAJPNLRTCMNAY-BLLMUTORSA-N
XLogP4.27
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(4-aminocyclohexyl)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-aminocyclohexyl)prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (CID 131954013) is 5-[(E)-1-(4-aminocyclohexyl)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-aminocyclohexyl)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-aminocyclohexyl)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)CC1.
What is the InChIKey of 5-[(E)-1-(4-aminocyclohexyl)prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The InChIKey is OVAJPNLRTCMNAY-BLLMUTORSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-5-18(16-6-8-17(24)9-7-16)21-15(4)20(12-29-21)22(27)25-11-19-13(2)10-14(3)26-23(19)28/h5,10,12,16-17,19H,6-9,11,24H2,1-4H3,(H,25,27)/b18-5+.
What are the key properties of 5-[(E)-1-(4-aminocyclohexyl)prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
5-[(E)-1-(4-aminocyclohexyl)prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(4-aminocyclohexyl)prop-1-enyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 131954013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).