4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate

C42H54N8O9S2 — CID 157432418

IUPAC4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate
SMILESCNC1CCN(S(C)(=O)=O)CC1.COc1cccc(-c2cn(C(=O)N(C)C3CCN(S(C)(=O)=O)CC3)cn2)c1.COc1cccc(-c2cn(C(=O)Oc3ccccc3)cn2)c1
InChIInChI=1S/C18H24N4O4S.C17H14N2O3.C7H16N2O2S/c1-20(15-7-9-22(10-8-15)27(3,24)25)18(23)21-12-17(19-13-21)14-5-4-6-16(11-14)26-2;1-21-15-9-5-6-13(10-15)16-11-19(12-18-16)17(20)22-14-7-3-2-4-8-14;1-8-7-3-5-9(6-4-7)12(2,10)11/h4-6,11-13,15H,7-10H2,1-3H3;2-12H,1H3;7-8H,3-6H2,1-2H3
InChIKeyBQRUSSWUOJVIFZ-UHFFFAOYSA-N
MW879.08 g/mol
LogP5.12
Rot. Bonds9

About 4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate

4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate (PubChem CID 157432418) has the molecular formula C42H54N8O9S2 and a molecular weight of 879.08 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate
PubChem CID157432418
Molecular FormulaC42H54N8O9S2
Molecular Weight879.08 g/mol
Exact Mass878.35
IUPAC Name4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate
SMILESCNC1CCN(S(C)(=O)=O)CC1.COc1cccc(-c2cn(C(=O)N(C)C3CCN(S(C)(=O)=O)CC3)cn2)c1.COc1cccc(-c2cn(C(=O)Oc3ccccc3)cn2)c1
InChIInChI=1S/C18H24N4O4S.C17H14N2O3.C7H16N2O2S/c1-20(15-7-9-22(10-8-15)27(3,24)25)18(23)21-12-17(19-13-21)14-5-4-6-16(11-14)26-2;1-21-15-9-5-6-13(10-15)16-11-19(12-18-16)17(20)22-14-7-3-2-4-8-14;1-8-7-3-5-9(6-4-7)12(2,10)11/h4-6,11-13,15H,7-10H2,1-3H3;2-12H,1H3;7-8H,3-6H2,1-2H3
InChIKeyBQRUSSWUOJVIFZ-UHFFFAOYSA-N
XLogP5.12
TPSA187.50 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.08
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate?
The IUPAC name of 4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate (CID 157432418) is 4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate.
What is the SMILES notation for 4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate?
The canonical SMILES for 4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate is CNC1CCN(S(C)(=O)=O)CC1.COc1cccc(-c2cn(C(=O)N(C)C3CCN(S(C)(=O)=O)CC3)cn2)c1.COc1cccc(-c2cn(C(=O)Oc3ccccc3)cn2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate?
The InChIKey is BQRUSSWUOJVIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S.C17H14N2O3.C7H16N2O2S/c1-20(15-7-9-22(10-8-15)27(3,24)25)18(23)21-12-17(19-13-21)14-5-4-6-16(11-14)26-2;1-21-15-9-5-6-13(10-15)16-11-19(12-18-16)17(20)22-14-7-3-2-4-8-14;1-8-7-3-5-9(6-4-7)12(2,10)11/h4-6,11-13,15H,7-10H2,1-3H3;2-12H,1H3;7-8H,3-6H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate?
4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate has a molecular weight of 879.08 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)imidazole-1-carboxamide;N-methyl-1-methylsulfonylpiperidin-4-amine;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate is sourced from PubChem (CID 157432418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).