(3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

C18H32N4O4S — CID 42098285

IUPAC(3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
SMILESCOCCCn1c(CN2CCN(CC(C)C)C(=O)[C@@H]2C)cnc1S(C)(=O)=O
InChIInChI=1S/C18H32N4O4S/c1-14(2)12-21-9-8-20(15(3)17(21)23)13-16-11-19-18(27(5,24)25)22(16)7-6-10-26-4/h11,14-15H,6-10,12-13H2,1-5H3/t15-/m0/s1
InChIKeyRVQQFLFBBSIRDQ-HNNXBMFYSA-N
MW400.55 g/mol
LogP1.01
Rot. Bonds9

About (3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

(3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one (PubChem CID 42098285) has the molecular formula C18H32N4O4S and a molecular weight of 400.55 g/mol. Its IUPAC name is (3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
PubChem CID42098285
Molecular FormulaC18H32N4O4S
Molecular Weight400.55 g/mol
Exact Mass400.21
IUPAC Name(3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
SMILESCOCCCn1c(CN2CCN(CC(C)C)C(=O)[C@@H]2C)cnc1S(C)(=O)=O
InChIInChI=1S/C18H32N4O4S/c1-14(2)12-21-9-8-20(15(3)17(21)23)13-16-11-19-18(27(5,24)25)22(16)7-6-10-26-4/h11,14-15H,6-10,12-13H2,1-5H3/t15-/m0/s1
InChIKeyRVQQFLFBBSIRDQ-HNNXBMFYSA-N
XLogP1.01
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28099173
1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-isopropylpiperazine
CID 28309810
N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine
CID 28392374
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
N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-piperidinyl)ethanamine
CID 29149768
methyl N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate
CID 42289053
4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-ethyl-2-piperazinone
CID 45179161
N-[(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]acetamide
CID 45190169
N,N-diethyl-1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-pyrrolidinamine
CID 45191314
1-[(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone
CID 45202394
1-ethyl-4-{[{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino]methyl}-2-pyrrolidinone
CID 45204959

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one (CID 42098285) is (3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one is COCCCn1c(CN2CCN(CC(C)C)C(=O)[C@@H]2C)cnc1S(C)(=O)=O.
What is the InChIKey of (3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The InChIKey is RVQQFLFBBSIRDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H32N4O4S/c1-14(2)12-21-9-8-20(15(3)17(21)23)13-16-11-19-18(27(5,24)25)22(16)7-6-10-26-4/h11,14-15H,6-10,12-13H2,1-5H3/t15-/m0/s1.
What are the key properties of (3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
(3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one has a molecular weight of 400.55 g/mol, XLogP of 1.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 42098285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).