1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C21H28ClN3O3S — CID 123186870

IUPAC1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CSc3cc(CC)c(Cl)cc3OC)CC2)C1
InChIInChI=1S/C21H28ClN3O3S/c1-4-15-10-19(18(28-3)11-17(15)22)29-14-21(27)24-8-6-23(7-9-24)16-12-25(13-16)20(26)5-2/h5,10-11,16H,2,4,6-9,12-14H2,1,3H3
InChIKeyUYWAHSXSEBNXLY-UHFFFAOYSA-N
MW437.99 g/mol
LogP2.54
Rot. Bonds7

About 1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 123186870) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is 1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID123186870
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CSc3cc(CC)c(Cl)cc3OC)CC2)C1
InChIInChI=1S/C21H28ClN3O3S/c1-4-15-10-19(18(28-3)11-17(15)22)29-14-21(27)24-8-6-23(7-9-24)16-12-25(13-16)20(26)5-2/h5,10-11,16H,2,4,6-9,12-14H2,1,3H3
InChIKeyUYWAHSXSEBNXLY-UHFFFAOYSA-N
XLogP2.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 52.54
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

1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279230
(2R)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279231
tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate
CID 140721343
1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 90460824
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279165
tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 123875989
tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate
CID 144720257
3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid
CID 90460456
5-chloro-4-cyclopropyl-2-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]benzonitrile
CID 140721347

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 123186870) is 1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CSc3cc(CC)c(Cl)cc3OC)CC2)C1.
What is the InChIKey of 1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is UYWAHSXSEBNXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c1-4-15-10-19(18(28-3)11-17(15)22)29-14-21(27)24-8-6-23(7-9-24)16-12-25(13-16)20(26)5-2/h5,10-11,16H,2,4,6-9,12-14H2,1,3H3.
What are the key properties of 1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 437.99 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123186870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).