4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one

C20H34N4O4S — CID 45178507

IUPAC4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC
InChIInChI=1S/C20H34N4O4S/c1-3-18-19(25)21-10-11-23(18)15-16-14-22-20(24(16)12-13-28-2)29(26,27)17-8-6-4-5-7-9-17/h14,17-18H,3-13,15H2,1-2H3,(H,21,25)
InChIKeyMTYCVBDOPNEVTM-UHFFFAOYSA-N
MW426.58 g/mol
LogP1.74
Rot. Bonds8

About 4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one

4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one (PubChem CID 45178507) has the molecular formula C20H34N4O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one
PubChem CID45178507
Molecular FormulaC20H34N4O4S
Molecular Weight426.58 g/mol
Exact Mass426.23
IUPAC Name4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC
InChIInChI=1S/C20H34N4O4S/c1-3-18-19(25)21-10-11-23(18)15-16-14-22-20(24(16)12-13-28-2)29(26,27)17-8-6-4-5-7-9-17/h14,17-18H,3-13,15H2,1-2H3,(H,21,25)
InChIKeyMTYCVBDOPNEVTM-UHFFFAOYSA-N
XLogP1.74
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one (CID 45178507) is 4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC.
What is the InChIKey of 4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one?
The InChIKey is MTYCVBDOPNEVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4S/c1-3-18-19(25)21-10-11-23(18)15-16-14-22-20(24(16)12-13-28-2)29(26,27)17-8-6-4-5-7-9-17/h14,17-18H,3-13,15H2,1-2H3,(H,21,25).
What are the key properties of 4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one?
4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one has a molecular weight of 426.58 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 45178507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).