(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C17H21N3O2S — CID 5369167

IUPAC(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N(CN3CCCCC3)C2=O)cc1
InChIInChI=1S/C17H21N3O2S/c1-22-14-7-5-13(6-8-14)11-15-16(21)20(17(23)18-15)12-19-9-3-2-4-10-19/h5-8,11H,2-4,9-10,12H2,1H3,(H,18,23)/b15-11-
InChIKeyPQQMTSHCNWPQES-PTNGSMBKSA-N
MW331.44 g/mol
LogP2.20
Rot. Bonds4

About (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 5369167) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID5369167
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N(CN3CCCCC3)C2=O)cc1
InChIInChI=1S/C17H21N3O2S/c1-22-14-7-5-13(6-8-14)11-15-16(21)20(17(23)18-15)12-19-9-3-2-4-10-19/h5-8,11H,2-4,9-10,12H2,1H3,(H,18,23)/b15-11-
InChIKeyPQQMTSHCNWPQES-PTNGSMBKSA-N
XLogP2.20
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18529066
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065
5-(furan-2-ylmethylidene)-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 3005289
(5E)-5-[(4-methoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126255528
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5E)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-(piperidin-1-ylmethylimino)-1,3-thiazolidin-4-one
CID 6991386
5-[(4-methoxyphenyl)methylidene]-3-(2-oxopropyl)imidazolidine-2,4-dione
CID 139624764
3-(azepan-1-ylmethyl)-5,5-bis(4-methoxyphenyl)imidazolidine-2,4-dione
CID 9403675
(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17278268
(5Z)-3-(2-hydroxy-3-piperazin-1-ylpropyl)-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione;dihydrochloride
CID 71508207
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2339217
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547128

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 5369167) is (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2\NC(=S)N(CN3CCCCC3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PQQMTSHCNWPQES-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-22-14-7-5-13(6-8-14)11-15-16(21)20(17(23)18-15)12-19-9-3-2-4-10-19/h5-8,11H,2-4,9-10,12H2,1H3,(H,18,23)/b15-11-.
What are the key properties of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 331.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5369167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).