[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone

C20H31N5O3S — CID 45178170

IUPAC[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
SMILESCCCCn1c(CN2CCCC(C(=O)c3nccn3C)C2)cnc1S(=O)(=O)CC
InChIInChI=1S/C20H31N5O3S/c1-4-6-11-25-17(13-22-20(25)29(27,28)5-2)15-24-10-7-8-16(14-24)18(26)19-21-9-12-23(19)3/h9,12-13,16H,4-8,10-11,14-15H2,1-3H3
InChIKeyLSVUFIJNFKOHBM-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.31
Rot. Bonds9

About [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone

[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 45178170) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID45178170
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC Name[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
SMILESCCCCn1c(CN2CCCC(C(=O)c3nccn3C)C2)cnc1S(=O)(=O)CC
InChIInChI=1S/C20H31N5O3S/c1-4-6-11-25-17(13-22-20(25)29(27,28)5-2)15-24-10-7-8-16(14-24)18(26)19-21-9-12-23(19)3/h9,12-13,16H,4-8,10-11,14-15H2,1-3H3
InChIKeyLSVUFIJNFKOHBM-UHFFFAOYSA-N
XLogP2.31
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone (CID 45178170) is [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone is CCCCn1c(CN2CCCC(C(=O)c3nccn3C)C2)cnc1S(=O)(=O)CC.
What is the InChIKey of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is LSVUFIJNFKOHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-4-6-11-25-17(13-22-20(25)29(27,28)5-2)15-24-10-7-8-16(14-24)18(26)19-21-9-12-23(19)3/h9,12-13,16H,4-8,10-11,14-15H2,1-3H3.
What are the key properties of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 421.57 g/mol, XLogP of 2.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 45178170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).