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

C52H72N6O9S4 — CID 160582829

IUPACN-[[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
SMILESCCCOCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCC45CC6CC(CC(C6)C4)C5)CC3)s2)c1
InChIInChI=1S/C29H39N3O4S2.C23H33N3O5S2/c1-36-25-4-2-3-23(14-25)28(33)30-18-26-5-6-27(37-26)38(34,35)32-9-7-24(8-10-32)31-19-29-15-20-11-21(16-29)13-22(12-20)17-29;1-3-14-31-15-11-24-19-9-12-26(13-10-19)33(28,29)22-8-7-21(32-22)17-25-23(27)18-5-4-6-20(16-18)30-2/h2-6,14,20-22,24,31H,7-13,15-19H2,1H3,(H,30,33);4-8,16,19,24H,3,9-15,17H2,1-2H3,(H,25,27)
InChIKeyRBZWEWBNJGJGOE-UHFFFAOYSA-N
MW1053.45 g/mol
LogP7.50
Rot. Bonds21

About 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

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 (PubChem CID 160582829) has the molecular formula C52H72N6O9S4 and a molecular weight of 1053.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID160582829
Molecular FormulaC52H72N6O9S4
Molecular Weight1053.45 g/mol
Exact Mass1052.42
IUPAC NameN-[[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
SMILESCCCOCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCC45CC6CC(CC(C6)C4)C5)CC3)s2)c1
InChIInChI=1S/C29H39N3O4S2.C23H33N3O5S2/c1-36-25-4-2-3-23(14-25)28(33)30-18-26-5-6-27(37-26)38(34,35)32-9-7-24(8-10-32)31-19-29-15-20-11-21(16-29)13-22(12-20)17-29;1-3-14-31-15-11-24-19-9-12-26(13-10-19)33(28,29)22-8-7-21(32-22)17-25-23(27)18-5-4-6-20(16-18)30-2/h2-6,14,20-22,24,31H,7-13,15-19H2,1H3,(H,30,33);4-8,16,19,24H,3,9-15,17H2,1-2H3,(H,25,27)
InChIKeyRBZWEWBNJGJGOE-UHFFFAOYSA-N
XLogP7.50
TPSA184.71 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.45
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-methoxy-N-[[5-[4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10166382
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-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10143590
N-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443892
N-[[5-[4-[(4-ethylsulfanylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 68659155
3-methoxy-N-[2-[5-[4-[(4-propylphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]ethyl]benzamide
CID 90967221
N-[[5-[4-(cyclohexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 142788761
N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 10281216
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(NCC45CC6CC(CC(C6)C4)C5)CC3)s2)c1.
What is the InChIKey of 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?
The InChIKey is RBZWEWBNJGJGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4S2.C23H33N3O5S2/c1-36-25-4-2-3-23(14-25)28(33)30-18-26-5-6-27(37-26)38(34,35)32-9-7-24(8-10-32)31-19-29-15-20-11-21(16-29)13-22(12-20)17-29;1-3-14-31-15-11-24-19-9-12-26(13-10-19)33(28,29)22-8-7-21(32-22)17-25-23(27)18-5-4-6-20(16-18)30-2/h2-6,14,20-22,24,31H,7-13,15-19H2,1H3,(H,30,33);4-8,16,19,24H,3,9-15,17H2,1-2H3,(H,25,27).
What are the key properties of 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?
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 has a molecular weight of 1053.45 g/mol, XLogP of 7.50, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160582829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).