(3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one

C22H32N4O3S — CID 42287099

IUPAC(3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one
SMILESCCN1CCN(Cc2cnc(S(=O)(=O)CC)n2CCCc2ccccc2)[C@@H](C)C1=O
InChIInChI=1S/C22H32N4O3S/c1-4-24-14-15-25(18(3)21(24)27)17-20-16-23-22(30(28,29)5-2)26(20)13-9-12-19-10-7-6-8-11-19/h6-8,10-11,16,18H,4-5,9,12-15,17H2,1-3H3/t18-/m0/s1
InChIKeyMGIGINXSLKGBHH-SFHVURJKSA-N
MW432.59 g/mol
LogP2.36
Rot. Bonds9

About (3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one

(3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one (PubChem CID 42287099) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is (3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one
PubChem CID42287099
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name(3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one
SMILESCCN1CCN(Cc2cnc(S(=O)(=O)CC)n2CCCc2ccccc2)[C@@H](C)C1=O
InChIInChI=1S/C22H32N4O3S/c1-4-24-14-15-25(18(3)21(24)27)17-20-16-23-22(30(28,29)5-2)26(20)13-9-12-19-10-7-6-8-11-19/h6-8,10-11,16,18H,4-5,9,12-15,17H2,1-3H3/t18-/m0/s1
InChIKeyMGIGINXSLKGBHH-SFHVURJKSA-N
XLogP2.36
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one (CID 42287099) is (3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one is CCN1CCN(Cc2cnc(S(=O)(=O)CC)n2CCCc2ccccc2)[C@@H](C)C1=O.
What is the InChIKey of (3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one?
The InChIKey is MGIGINXSLKGBHH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-24-14-15-25(18(3)21(24)27)17-20-16-23-22(30(28,29)5-2)26(20)13-9-12-19-10-7-6-8-11-19/h6-8,10-11,16,18H,4-5,9,12-15,17H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one?
(3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one has a molecular weight of 432.59 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 42287099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).