4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one

C19H32N4O4S — CID 45179161

IUPAC4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC
InChIInChI=1S/C19H32N4O4S/c1-3-17-18(24)20-9-11-22(17)14-15-13-21-19(23(15)10-6-12-27-2)28(25,26)16-7-4-5-8-16/h13,16-17H,3-12,14H2,1-2H3,(H,20,24)
InChIKeyQPKGIZADPDKBEV-UHFFFAOYSA-N
MW412.56 g/mol
LogP1.35
Rot. Bonds9

About 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one

4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one (PubChem CID 45179161) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one
PubChem CID45179161
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Name4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC
InChIInChI=1S/C19H32N4O4S/c1-3-17-18(24)20-9-11-22(17)14-15-13-21-19(23(15)10-6-12-27-2)28(25,26)16-7-4-5-8-16/h13,16-17H,3-12,14H2,1-2H3,(H,20,24)
InChIKeyQPKGIZADPDKBEV-UHFFFAOYSA-N
XLogP1.35
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-isopropylpiperazine
CID 28309810
2-(4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)-N-isopropylacetamide
CID 28666213
ethyl 4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28732182
(3S)-1-isobutyl-4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methyl-2-piperazinone
CID 42098285
5-{[{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone
CID 45170410
4-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-ethyl-2-piperazinone
CID 45178507
4-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-piperazinone
CID 45186799
1-[(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone
CID 45202394
4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-piperazinone
CID 45217161
1-[(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone
CID 45224517
[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]urea
CID 140555862
[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-methylsulfinyl-1-oxobutan-2-yl]urea
CID 140555868

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one (CID 45179161) is 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC.
What is the InChIKey of 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one?
The InChIKey is QPKGIZADPDKBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-3-17-18(24)20-9-11-22(17)14-15-13-21-19(23(15)10-6-12-27-2)28(25,26)16-7-4-5-8-16/h13,16-17H,3-12,14H2,1-2H3,(H,20,24).
What are the key properties of 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one?
4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one has a molecular weight of 412.56 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 45179161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).