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

C25H37N3O6S2 — CID 10143590

IUPACN-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
SMILESCCOC(CCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1)OCC
InChIInChI=1S/C25H37N3O6S2/c1-4-33-23(34-5-2)11-14-26-20-12-15-28(16-13-20)36(30,31)24-10-9-22(35-24)18-27-25(29)19-7-6-8-21(17-19)32-3/h6-10,17,20,23,26H,4-5,11-16,18H2,1-3H3,(H,27,29)
InChIKeyCKXLOOSPQMRJMK-UHFFFAOYSA-N
MW539.72 g/mol
LogP3.22
Rot. Bonds14

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

N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide (PubChem CID 10143590) has the molecular formula C25H37N3O6S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
PubChem CID10143590
Molecular FormulaC25H37N3O6S2
Molecular Weight539.72 g/mol
Exact Mass539.21
IUPAC NameN-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
SMILESCCOC(CCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1)OCC
InChIInChI=1S/C25H37N3O6S2/c1-4-33-23(34-5-2)11-14-26-20-12-15-28(16-13-20)36(30,31)24-10-9-22(35-24)18-27-25(29)19-7-6-8-21(17-19)32-3/h6-10,17,20,23,26H,4-5,11-16,18H2,1-3H3,(H,27,29)
InChIKeyCKXLOOSPQMRJMK-UHFFFAOYSA-N
XLogP3.22
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10185063
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
N-[[5-[4-(cyclohexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 142788761
N-[[5-[3-[[(1R)-1-cyclohexylethyl]amino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10278947
N-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443892
N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10230346
N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 68659155
3-methoxy-N-[[5-[4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10166382
3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10207219
3-methoxy-N-[[5-[4-(3-morpholin-4-ylpropylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10143969
3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659062
N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-propoxyethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 160582829

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide (CID 10143590) is N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide is CCOC(CCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1)OCC.
What is the InChIKey of N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
The InChIKey is CKXLOOSPQMRJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O6S2/c1-4-33-23(34-5-2)11-14-26-20-12-15-28(16-13-20)36(30,31)24-10-9-22(35-24)18-27-25(29)19-7-6-8-21(17-19)32-3/h6-10,17,20,23,26H,4-5,11-16,18H2,1-3H3,(H,27,29).
What are the key properties of N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide?
N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide has a molecular weight of 539.72 g/mol, XLogP of 3.22, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 10143590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).