N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide

C26H32N4O4S2 — CID 57443879

IUPACN-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4cccc(N(C)C)c4)CC3)s2)c1
InChIInChI=1S/C26H32N4O4S2/c1-29(2)22-8-5-7-21(17-22)28-20-12-14-30(15-13-20)36(32,33)25-11-10-24(35-25)18-27-26(31)19-6-4-9-23(16-19)34-3/h4-11,16-17,20,28H,12-15,18H2,1-3H3,(H,27,31)
InChIKeyXPGVCTFICOZEKS-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.02
Rot. Bonds9

About N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide

N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide (PubChem CID 57443879) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
PubChem CID57443879
Molecular FormulaC26H32N4O4S2
Molecular Weight528.70 g/mol
Exact Mass528.19
IUPAC NameN-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4cccc(N(C)C)c4)CC3)s2)c1
InChIInChI=1S/C26H32N4O4S2/c1-29(2)22-8-5-7-21(17-22)28-20-12-14-30(15-13-20)36(32,33)25-11-10-24(35-25)18-27-26(31)19-6-4-9-23(16-19)34-3/h4-11,16-17,20,28H,12-15,18H2,1-3H3,(H,27,31)
InChIKeyXPGVCTFICOZEKS-UHFFFAOYSA-N
XLogP4.02
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443892
3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 57443884
3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 67401428
N-[[5-[4-(cyclohexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 142788761
3-methoxy-N-[[5-[4-(2-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(4-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 87632112
N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10230346
N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161356718
3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10207219
N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10278947
N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10143590
3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659062
3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10185063

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide (CID 57443879) is N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4cccc(N(C)C)c4)CC3)s2)c1.
What is the InChIKey of N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The InChIKey is XPGVCTFICOZEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-29(2)22-8-5-7-21(17-22)28-20-12-14-30(15-13-20)36(32,33)25-11-10-24(35-25)18-27-26(31)19-6-4-9-23(16-19)34-3/h4-11,16-17,20,28H,12-15,18H2,1-3H3,(H,27,31).
What are the key properties of N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide has a molecular weight of 528.70 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 57443879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).