(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one

C23H26N4OS — CID 22346513

IUPAC(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one
SMILESO=C1/C(=C/c2ccccc2N2CCN(C3CC3)CC2)SCCN1c1cccnc1
InChIInChI=1S/C23H26N4OS/c28-23-22(29-15-14-27(23)20-5-3-9-24-17-20)16-18-4-1-2-6-21(18)26-12-10-25(11-13-26)19-7-8-19/h1-6,9,16-17,19H,7-8,10-15H2/b22-16-
InChIKeyZEHMAZQWJFEHMG-JWGURIENSA-N
MW406.56 g/mol
LogP3.49
Rot. Bonds4

About (2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one

(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one (PubChem CID 22346513) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is (2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one
PubChem CID22346513
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one
SMILESO=C1/C(=C/c2ccccc2N2CCN(C3CC3)CC2)SCCN1c1cccnc1
InChIInChI=1S/C23H26N4OS/c28-23-22(29-15-14-27(23)20-5-3-9-24-17-20)16-18-4-1-2-6-21(18)26-12-10-25(11-13-26)19-7-8-19/h1-6,9,16-17,19H,7-8,10-15H2/b22-16-
InChIKeyZEHMAZQWJFEHMG-JWGURIENSA-N
XLogP3.49
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54040562
(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane
CID 91527259
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
2-pyridin-3-yl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
CID 141312593
(2E)-4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 11236111
4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54149860
2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54369936
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
CID 54074424
5-(4-cyclopropylpiperazin-1-yl)pyridin-3-amine
CID 104533354
4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine
CID 90715593
(5Z)-5-[(2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 89110146
2-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 28802166

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one?
The IUPAC name of (2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one (CID 22346513) is (2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one.
What is the SMILES notation for (2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one?
The canonical SMILES for (2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one is O=C1/C(=C/c2ccccc2N2CCN(C3CC3)CC2)SCCN1c1cccnc1.
What is the InChIKey of (2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one?
The InChIKey is ZEHMAZQWJFEHMG-JWGURIENSA-N. The full InChI is InChI=1S/C23H26N4OS/c28-23-22(29-15-14-27(23)20-5-3-9-24-17-20)16-18-4-1-2-6-21(18)26-12-10-25(11-13-26)19-7-8-19/h1-6,9,16-17,19H,7-8,10-15H2/b22-16-.
What are the key properties of (2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one?
(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one has a molecular weight of 406.56 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one is sourced from PubChem (CID 22346513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).