ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate

C13H21N3O4S — CID 138014077

IUPACethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCN(S(C)(=O)=O)CC2)[nH]c1C
InChIInChI=1S/C13H21N3O4S/c1-4-20-13(17)11-9(2)14-12(15-11)10-5-7-16(8-6-10)21(3,18)19/h10H,4-8H2,1-3H3,(H,14,15)
InChIKeyZUOFAZWTRFUYQP-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.03
Rot. Bonds4

About ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate

ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate (PubChem CID 138014077) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate
PubChem CID138014077
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Nameethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCN(S(C)(=O)=O)CC2)[nH]c1C
InChIInChI=1S/C13H21N3O4S/c1-4-20-13(17)11-9(2)14-12(15-11)10-5-7-16(8-6-10)21(3,18)19/h10H,4-8H2,1-3H3,(H,14,15)
InChIKeyZUOFAZWTRFUYQP-UHFFFAOYSA-N
XLogP1.03
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate (CID 138014077) is ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(C2CCN(S(C)(=O)=O)CC2)[nH]c1C.
What is the InChIKey of ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate?
The InChIKey is ZUOFAZWTRFUYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-20-13(17)11-9(2)14-12(15-11)10-5-7-16(8-6-10)21(3,18)19/h10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate?
ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 138014077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).