N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide

C20H36N4O4S — CID 26411995

IUPACN-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
SMILESCOCCn1c(CN2CCC[C@H](CNC(C)=O)C2)cnc1S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C20H36N4O4S/c1-16(25)21-11-17-7-6-8-23(13-17)14-18-12-22-19(24(18)9-10-28-5)29(26,27)15-20(2,3)4/h12,17H,6-11,13-15H2,1-5H3,(H,21,25)/t17-/m1/s1
InChIKeyAOFFILIQMWTUHX-QGZVFWFLSA-N
MW428.60 g/mol
LogP1.70
Rot. Bonds9

About N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide

N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide (PubChem CID 26411995) has the molecular formula C20H36N4O4S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
PubChem CID26411995
Molecular FormulaC20H36N4O4S
Molecular Weight428.60 g/mol
Exact Mass428.25
IUPAC NameN-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
SMILESCOCCn1c(CN2CCC[C@H](CNC(C)=O)C2)cnc1S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C20H36N4O4S/c1-16(25)21-11-17-7-6-8-23(13-17)14-18-12-22-19(24(18)9-10-28-5)29(26,27)15-20(2,3)4/h12,17H,6-11,13-15H2,1-5H3,(H,21,25)/t17-/m1/s1
InChIKeyAOFFILIQMWTUHX-QGZVFWFLSA-N
XLogP1.70
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide (CID 26411995) is N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide is COCCn1c(CN2CCC[C@H](CNC(C)=O)C2)cnc1S(=O)(=O)CC(C)(C)C.
What is the InChIKey of N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide?
The InChIKey is AOFFILIQMWTUHX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H36N4O4S/c1-16(25)21-11-17-7-6-8-23(13-17)14-18-12-22-19(24(18)9-10-28-5)29(26,27)15-20(2,3)4/h12,17H,6-11,13-15H2,1-5H3,(H,21,25)/t17-/m1/s1.
What are the key properties of N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide?
N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 428.60 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 26411995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).