3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C20H21ClN4O2S — CID 75292783

IUPAC3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Cl)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C20H21ClN4O2S/c21-17-4-2-1-3-15(17)5-6-18(26)25-13-16(14-25)23-8-10-24(11-9-23)20(27)19-22-7-12-28-19/h1-7,12,16H,8-11,13-14H2
InChIKeyWJSBEVIHSSSTTD-UHFFFAOYSA-N
MW416.93 g/mol
LogP2.48
Rot. Bonds4

About 3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 75292783) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID75292783
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Cl)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C20H21ClN4O2S/c21-17-4-2-1-3-15(17)5-6-18(26)25-13-16(14-25)23-8-10-24(11-9-23)20(27)19-22-7-12-28-19/h1-7,12,16H,8-11,13-14H2
InChIKeyWJSBEVIHSSSTTD-UHFFFAOYSA-N
XLogP2.48
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 75292783) is 3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccccc1Cl)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.
What is the InChIKey of 3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is WJSBEVIHSSSTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c21-17-4-2-1-3-15(17)5-6-18(26)25-13-16(14-25)23-8-10-24(11-9-23)20(27)19-22-7-12-28-19/h1-7,12,16H,8-11,13-14H2.
What are the key properties of 3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 416.93 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 75292783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).