(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H26N4O4S — CID 2186587

IUPAC(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21
InChIInChI=1S/C26H26N4O4S/c1-17-7-4-5-11-29(17)23(31)16-28-14-18(20-9-2-3-10-22(20)28)13-21-24(32)27-26(35)30(25(21)33)15-19-8-6-12-34-19/h2-3,6,8-10,12-14,17H,4-5,7,11,15-16H2,1H3,(H,27,32,35)/b21-13-/t17-/m1/s1
InChIKeyTUMNMLNZTZWKRJ-OJSPLJLUSA-N
MW490.59 g/mol
LogP3.46
Rot. Bonds5

About (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2186587) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2186587
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21
InChIInChI=1S/C26H26N4O4S/c1-17-7-4-5-11-29(17)23(31)16-28-14-18(20-9-2-3-10-22(20)28)13-21-24(32)27-26(35)30(25(21)33)15-19-8-6-12-34-19/h2-3,6,8-10,12-14,17H,4-5,7,11,15-16H2,1H3,(H,27,32,35)/b21-13-/t17-/m1/s1
InChIKeyTUMNMLNZTZWKRJ-OJSPLJLUSA-N
XLogP3.46
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2940005
2-[3-[[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2939717
(5Z)-1-(furan-2-ylmethyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1321921
2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 2188648
2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 6050647
2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2894766
(5Z)-1-methyl-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1006156
(5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126134476
N-cyclopropyl-2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 2186603
(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1307175
2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 3143630
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2189913

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2186587) is (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21.
What is the InChIKey of (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is TUMNMLNZTZWKRJ-OJSPLJLUSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-17-7-4-5-11-29(17)23(31)16-28-14-18(20-9-2-3-10-22(20)28)13-21-24(32)27-26(35)30(25(21)33)15-19-8-6-12-34-19/h2-3,6,8-10,12-14,17H,4-5,7,11,15-16H2,1H3,(H,27,32,35)/b21-13-/t17-/m1/s1.
What are the key properties of (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 490.59 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2186587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).