1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C18H26N4O4S — CID 166411448

IUPAC1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccn(C)c3)CC2)C1
InChIInChI=1S/C18H26N4O4S/c1-3-17(23)21-7-4-5-15(13-21)18(24)20-9-11-22(12-10-20)27(25,26)16-6-8-19(2)14-16/h3,6,8,14-15H,1,4-5,7,9-13H2,2H3
InChIKeyNKECWSZITJINDB-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.28
Rot. Bonds4

About 1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166411448) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166411448
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccn(C)c3)CC2)C1
InChIInChI=1S/C18H26N4O4S/c1-3-17(23)21-7-4-5-15(13-21)18(24)20-9-11-22(12-10-20)27(25,26)16-6-8-19(2)14-16/h3,6,8,14-15H,1,4-5,7,9-13H2,2H3
InChIKeyNKECWSZITJINDB-UHFFFAOYSA-N
XLogP0.28
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51983158
(3R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9087013
1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
CID 154877084
1-[(3R)-3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9326800
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 51931000
1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 43066217
[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 43057334
1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411310
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166411448) is 1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccn(C)c3)CC2)C1.
What is the InChIKey of 1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NKECWSZITJINDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-3-17(23)21-7-4-5-15(13-21)18(24)20-9-11-22(12-10-20)27(25,26)16-6-8-19(2)14-16/h3,6,8,14-15H,1,4-5,7,9-13H2,2H3.
What are the key properties of 1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 394.50 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166411448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).