N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide

C25H30N2O2S2 — CID 46740432

IUPACN-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCOc1cccc(C(c2c(NC(=O)c3cccs3)sc(C)c2C)N2CCC(C)CC2)c1
InChIInChI=1S/C25H30N2O2S2/c1-16-10-12-27(13-11-16)23(19-7-5-8-20(15-19)29-4)22-17(2)18(3)31-25(22)26-24(28)21-9-6-14-30-21/h5-9,14-16,23H,10-13H2,1-4H3,(H,26,28)
InChIKeyCGEFUMGTUDHFRZ-UHFFFAOYSA-N
MW454.66 g/mol
LogP6.51
Rot. Bonds6

About N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide

N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (PubChem CID 46740432) has the molecular formula C25H30N2O2S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
PubChem CID46740432
Molecular FormulaC25H30N2O2S2
Molecular Weight454.66 g/mol
Exact Mass454.17
IUPAC NameN-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCOc1cccc(C(c2c(NC(=O)c3cccs3)sc(C)c2C)N2CCC(C)CC2)c1
InChIInChI=1S/C25H30N2O2S2/c1-16-10-12-27(13-11-16)23(19-7-5-8-20(15-19)29-4)22-17(2)18(3)31-25(22)26-24(28)21-9-6-14-30-21/h5-9,14-16,23H,10-13H2,1-4H3,(H,26,28)
InChIKeyCGEFUMGTUDHFRZ-UHFFFAOYSA-N
XLogP6.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (CID 46740432) is N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is COc1cccc(C(c2c(NC(=O)c3cccs3)sc(C)c2C)N2CCC(C)CC2)c1.
What is the InChIKey of N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is CGEFUMGTUDHFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S2/c1-16-10-12-27(13-11-16)23(19-7-5-8-20(15-19)29-4)22-17(2)18(3)31-25(22)26-24(28)21-9-6-14-30-21/h5-9,14-16,23H,10-13H2,1-4H3,(H,26,28).
What are the key properties of N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 454.66 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46740432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).