1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C20H27N3O4 — CID 166411385

IUPAC1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)C1
InChIInChI=1S/C20H27N3O4/c1-4-18(24)23-7-5-6-16(13-23)19(25)21-8-10-22(11-9-21)20(26)17-12-14(2)27-15(17)3/h4,12,16H,1,5-11,13H2,2-3H3
InChIKeyJIUDFCJIXCDPQO-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.61
Rot. Bonds3

About 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166411385) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166411385
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)C1
InChIInChI=1S/C20H27N3O4/c1-4-18(24)23-7-5-6-16(13-23)19(25)21-8-10-22(11-9-21)20(26)17-12-14(2)27-15(17)3/h4,12,16H,1,5-11,13H2,2-3H3
InChIKeyJIUDFCJIXCDPQO-UHFFFAOYSA-N
XLogP1.61
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134026633
ethyl 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 42779984
1-(2,5-dimethylfuran-3-carbonyl)-N-propylpiperidine-3-carboxamide
CID 4074750
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
(3R)-N-[(2R)-butan-2-yl]-1-(2,5-dimethylfuran-3-carbonyl)piperidine-3-carboxamide
CID 815151
[1-(2,5-dimethylfuran-3-carbonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42779978
[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42779985
1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411310
(2,5-dimethylfuran-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 35523795
N-(1-benzylpiperidin-4-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-3-carboxamide
CID 42780010
(2,5-dimethylfuran-3-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259463
(2,5-dimethylfuran-3-yl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004396

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166411385) is 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)C1.
What is the InChIKey of 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JIUDFCJIXCDPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-4-18(24)23-7-5-6-16(13-23)19(25)21-8-10-22(11-9-21)20(26)17-12-14(2)27-15(17)3/h4,12,16H,1,5-11,13H2,2-3H3.
What are the key properties of 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 373.45 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166411385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).