2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C20H28N4O6S — CID 20949660

IUPAC2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C20H28N4O6S/c1-14-5-7-24(8-6-14)31(26,27)19-12-23(13-21-19)11-18(25)22-15-9-16(28-2)20(30-4)17(10-15)29-3/h9-10,12-14H,5-8,11H2,1-4H3,(H,22,25)
InChIKeySKLXSMSHMHTSDL-UHFFFAOYSA-N
MW452.53 g/mol
LogP1.97
Rot. Bonds8

About 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 20949660) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID20949660
Molecular FormulaC20H28N4O6S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C20H28N4O6S/c1-14-5-7-24(8-6-14)31(26,27)19-12-23(13-21-19)11-18(25)22-15-9-16(28-2)20(30-4)17(10-15)29-3/h9-10,12-14H,5-8,11H2,1-4H3,(H,22,25)
InChIKeySKLXSMSHMHTSDL-UHFFFAOYSA-N
XLogP1.97
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 20949660) is 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)cc(OC)c1OC.
What is the InChIKey of 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is SKLXSMSHMHTSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O6S/c1-14-5-7-24(8-6-14)31(26,27)19-12-23(13-21-19)11-18(25)22-15-9-16(28-2)20(30-4)17(10-15)29-3/h9-10,12-14H,5-8,11H2,1-4H3,(H,22,25).
What are the key properties of 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 452.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 20949660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).