2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide

C19H35N5O3S — CID 28666213

IUPAC2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCCCn1c(CN2CCN(CC(=O)NC(C)C)CC2)cnc1S(=O)(=O)CC
InChIInChI=1S/C19H35N5O3S/c1-5-7-8-24-17(13-20-19(24)28(26,27)6-2)14-22-9-11-23(12-10-22)15-18(25)21-16(3)4/h13,16H,5-12,14-15H2,1-4H3,(H,21,25)
InChIKeyVGSBRMFOYVAFAT-UHFFFAOYSA-N
MW413.59 g/mol
LogP1.12
Rot. Bonds10

About 2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 28666213) has the molecular formula C19H35N5O3S and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID28666213
Molecular FormulaC19H35N5O3S
Molecular Weight413.59 g/mol
Exact Mass413.25
IUPAC Name2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCCCn1c(CN2CCN(CC(=O)NC(C)C)CC2)cnc1S(=O)(=O)CC
InChIInChI=1S/C19H35N5O3S/c1-5-7-8-24-17(13-20-19(24)28(26,27)6-2)14-22-9-11-23(12-10-22)15-18(25)21-16(3)4/h13,16H,5-12,14-15H2,1-4H3,(H,21,25)
InChIKeyVGSBRMFOYVAFAT-UHFFFAOYSA-N
XLogP1.12
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28732182
1-isopropyl-4-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}piperazine
CID 30673978
(3S)-1-isobutyl-4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methyl-2-piperazinone
CID 42098285
1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine
CID 42520757
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-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-ethyl-2-piperazinone
CID 45179161
4-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-piperazinone
CID 45186799
N-[(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]acetamide
CID 45190169
2-(4-Methyl-2-methylsulfonylimidazol-1-yl)-1-piperidin-1-ylethanone
CID 89952246
[(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
1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepan-5-one
CID 25274562

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 28666213) is 2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide is CCCCn1c(CN2CCN(CC(=O)NC(C)C)CC2)cnc1S(=O)(=O)CC.
What is the InChIKey of 2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is VGSBRMFOYVAFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O3S/c1-5-7-8-24-17(13-20-19(24)28(26,27)6-2)14-22-9-11-23(12-10-22)15-18(25)21-16(3)4/h13,16H,5-12,14-15H2,1-4H3,(H,21,25).
What are the key properties of 2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 413.59 g/mol, XLogP of 1.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 28666213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).