[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone

C20H34N4O4S — CID 45242758

IUPAC[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESCCCCn1c(CN2CCCC(C(=O)N3CCOCC3)C2)cnc1S(=O)(=O)CC
InChIInChI=1S/C20H34N4O4S/c1-3-5-9-24-18(14-21-20(24)29(26,27)4-2)16-22-8-6-7-17(15-22)19(25)23-10-12-28-13-11-23/h14,17H,3-13,15-16H2,1-2H3
InChIKeyKKWMLYIVHAYISD-UHFFFAOYSA-N
MW426.58 g/mol
LogP1.55
Rot. Bonds8

About [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone

[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 45242758) has the molecular formula C20H34N4O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID45242758
Molecular FormulaC20H34N4O4S
Molecular Weight426.58 g/mol
Exact Mass426.23
IUPAC Name[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESCCCCn1c(CN2CCCC(C(=O)N3CCOCC3)C2)cnc1S(=O)(=O)CC
InChIInChI=1S/C20H34N4O4S/c1-3-5-9-24-18(14-21-20(24)29(26,27)4-2)16-22-8-6-7-17(15-22)19(25)23-10-12-28-13-11-23/h14,17H,3-13,15-16H2,1-2H3
InChIKeyKKWMLYIVHAYISD-UHFFFAOYSA-N
XLogP1.55
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28099173
4-({1-(cyclohexylmethyl)-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)morpholine
CID 29085530
1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine
CID 42520757
4-[(1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]morpholine
CID 45189550
1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-methylpiperidine
CID 45199569
1-[(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone
CID 45202394
1-(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)ethanone
CID 45202528
1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(methoxymethyl)piperidine
CID 45217124
1-[(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone
CID 45224517
4-[(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)carbonyl]morpholine
CID 45225562
4-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)morpholine
CID 25274397
(3S)-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,3-dimethyl-2-piperazinone
CID 25285785

Frequently Asked Questions

What is the IUPAC name of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone (CID 45242758) is [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone is CCCCn1c(CN2CCCC(C(=O)N3CCOCC3)C2)cnc1S(=O)(=O)CC.
What is the InChIKey of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is KKWMLYIVHAYISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4S/c1-3-5-9-24-18(14-21-20(24)29(26,27)4-2)16-22-8-6-7-17(15-22)19(25)23-10-12-28-13-11-23/h14,17H,3-13,15-16H2,1-2H3.
What are the key properties of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone?
[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 426.58 g/mol, XLogP of 1.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 45242758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).