(5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H24N4O2S — CID 44714377

IUPAC(5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC1CCN(C(=O)Cn2cc(/C=C3\NC(=S)N(C)C3=O)c3ccccc32)CC1
InChIInChI=1S/C21H24N4O2S/c1-14-7-9-24(10-8-14)19(26)13-25-12-15(16-5-3-4-6-18(16)25)11-17-20(27)23(2)21(28)22-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,22,28)/b17-11-
InChIKeyTYPWSZUGXMYNJC-BOPFTXTBSA-N
MW396.52 g/mol
LogP2.59
Rot. Bonds3

About (5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714377) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID44714377
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC1CCN(C(=O)Cn2cc(/C=C3\NC(=S)N(C)C3=O)c3ccccc32)CC1
InChIInChI=1S/C21H24N4O2S/c1-14-7-9-24(10-8-14)19(26)13-25-12-15(16-5-3-4-6-18(16)25)11-17-20(27)23(2)21(28)22-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,22,28)/b17-11-
InChIKeyTYPWSZUGXMYNJC-BOPFTXTBSA-N
XLogP2.59
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.59
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

methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 44714358
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 820162
methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 126196064
(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(1-propylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6152675
(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714236
(5Z)-3-(2-chlorophenyl)-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126146943
(3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374196
(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714409
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430
N-(4-fluorophenyl)-2-[(5Z)-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126143065
methyl 2-[(5Z)-3-methyl-4-oxo-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 44714364
1-methyl-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979773

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 44714377) is (5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CC1CCN(C(=O)Cn2cc(/C=C3\NC(=S)N(C)C3=O)c3ccccc32)CC1.
What is the InChIKey of (5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is TYPWSZUGXMYNJC-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-7-9-24(10-8-14)19(26)13-25-12-15(16-5-3-4-6-18(16)25)11-17-20(27)23(2)21(28)22-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,22,28)/b17-11-.
What are the key properties of (5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 396.52 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).