5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one

C18H32N4O3S — CID 45170410

IUPAC5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one
SMILESCCCCn1c(CN(CC2CCC(=O)N2)C(C)C)cnc1S(=O)(=O)CC
InChIInChI=1S/C18H32N4O3S/c1-5-7-10-22-16(11-19-18(22)26(24,25)6-2)13-21(14(3)4)12-15-8-9-17(23)20-15/h11,14-15H,5-10,12-13H2,1-4H3,(H,20,23)
InChIKeyYVDURRFTODUSBZ-UHFFFAOYSA-N
MW384.55 g/mol
LogP1.97
Rot. Bonds10

About 5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one

5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one (PubChem CID 45170410) has the molecular formula C18H32N4O3S and a molecular weight of 384.55 g/mol. Its IUPAC name is 5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one
PubChem CID45170410
Molecular FormulaC18H32N4O3S
Molecular Weight384.55 g/mol
Exact Mass384.22
IUPAC Name5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one
SMILESCCCCn1c(CN(CC2CCC(=O)N2)C(C)C)cnc1S(=O)(=O)CC
InChIInChI=1S/C18H32N4O3S/c1-5-7-10-22-16(11-19-18(22)26(24,25)6-2)13-21(14(3)4)12-15-8-9-17(23)20-15/h11,14-15H,5-10,12-13H2,1-4H3,(H,20,23)
InChIKeyYVDURRFTODUSBZ-UHFFFAOYSA-N
XLogP1.97
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-L-prolinamide
CID 25273965
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CID 28666213
1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-L-prolinamide
CID 42509391
1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine
CID 42520757
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
1-ethyl-4-{[{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino]methyl}-2-pyrrolidinone
CID 45204959
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
1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepan-5-one
CID 25274562
1-{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxamide
CID 25287027
(4R)-4-[[(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)methyl-methylamino]methyl]-1-ethylpyrrolidin-2-one
CID 26391032

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one (CID 45170410) is 5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one is CCCCn1c(CN(CC2CCC(=O)N2)C(C)C)cnc1S(=O)(=O)CC.
What is the InChIKey of 5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
The InChIKey is YVDURRFTODUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S/c1-5-7-10-22-16(11-19-18(22)26(24,25)6-2)13-21(14(3)4)12-15-8-9-17(23)20-15/h11,14-15H,5-10,12-13H2,1-4H3,(H,20,23).
What are the key properties of 5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one has a molecular weight of 384.55 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-propan-2-ylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 45170410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).