(E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C19H22N4O2S — CID 155872921

IUPAC(E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC(C(=O)N2CCC2)(n2cccn2)CC1
InChIInChI=1S/C19H22N4O2S/c24-17(6-5-16-4-1-15-26-16)21-13-7-19(8-14-21,23-12-2-9-20-23)18(25)22-10-3-11-22/h1-2,4-6,9,12,15H,3,7-8,10-11,13-14H2/b6-5+
InChIKeyJUKKWHVDMQSISX-AATRIKPKSA-N
MW370.48 g/mol
LogP2.21
Rot. Bonds4

About (E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 155872921) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID155872921
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name(E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC(C(=O)N2CCC2)(n2cccn2)CC1
InChIInChI=1S/C19H22N4O2S/c24-17(6-5-16-4-1-15-26-16)21-13-7-19(8-14-21,23-12-2-9-20-23)18(25)22-10-3-11-22/h1-2,4-6,9,12,15H,3,7-8,10-11,13-14H2/b6-5+
InChIKeyJUKKWHVDMQSISX-AATRIKPKSA-N
XLogP2.21
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.21
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

3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-2-thiophen-3-ylethanone
CID 155877859
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 131702219
tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 95752769
[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-pyrimidin-4-ylmethanone
CID 155877184
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
azetidin-1-yl-(1-methylsulfonyl-4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 155879258
azetidin-1-yl-(1-ethylsulfonyl-4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 155873377
azetidin-1-yl-[4-pyrazol-1-yl-1-(pyridin-2-ylmethyl)piperidin-4-yl]methanone
CID 155873362
(E)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one
CID 90565555

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 155872921) is (E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCC(C(=O)N2CCC2)(n2cccn2)CC1.
What is the InChIKey of (E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is JUKKWHVDMQSISX-AATRIKPKSA-N. The full InChI is InChI=1S/C19H22N4O2S/c24-17(6-5-16-4-1-15-26-16)21-13-7-19(8-14-21,23-12-2-9-20-23)18(25)22-10-3-11-22/h1-2,4-6,9,12,15H,3,7-8,10-11,13-14H2/b6-5+.
What are the key properties of (E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 370.48 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 155872921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).