(3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one

C28H27N3O2S2 — CID 177335272

IUPAC(3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one
SMILESO=C1NC(=S)CC[C@@H]1N1C(=S)c2cccc3c(Cc4ccc(CN5CCOCC5)cc4)ccc1c23
InChIInChI=1S/C28H27N3O2S2/c32-27-24(10-11-25(34)29-27)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)35)16-18-4-6-19(7-5-18)17-30-12-14-33-15-13-30/h1-9,24H,10-17H2,(H,29,32,34)/t24-/m0/s1
InChIKeyAABUHZSVQYSPQZ-DEOSSOPVSA-N
MW501.68 g/mol
LogP4.36
Rot. Bonds5

About (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one

(3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one (PubChem CID 177335272) has the molecular formula C28H27N3O2S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one
PubChem CID177335272
Molecular FormulaC28H27N3O2S2
Molecular Weight501.68 g/mol
Exact Mass501.15
IUPAC Name(3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one
SMILESO=C1NC(=S)CC[C@@H]1N1C(=S)c2cccc3c(Cc4ccc(CN5CCOCC5)cc4)ccc1c23
InChIInChI=1S/C28H27N3O2S2/c32-27-24(10-11-25(34)29-27)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)35)16-18-4-6-19(7-5-18)17-30-12-14-33-15-13-30/h1-9,24H,10-17H2,(H,29,32,34)/t24-/m0/s1
InChIKeyAABUHZSVQYSPQZ-DEOSSOPVSA-N
XLogP4.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 164836481
(3S)-3-[6-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207648
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207568
6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 167547234
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde;3-[6-[[4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2-piperidin-4-ylpropan-2-ol
CID 167539441
1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one
CID 167571155
3-[6-[[4-(4,7-diazaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride
CID 155194904
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
CID 155195098
N-formyl-4-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]pentanamide
CID 170097464
CID 174023468
CID 174023468

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one?
The IUPAC name of (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one (CID 177335272) is (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one.
What is the SMILES notation for (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one?
The canonical SMILES for (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one is O=C1NC(=S)CC[C@@H]1N1C(=S)c2cccc3c(Cc4ccc(CN5CCOCC5)cc4)ccc1c23.
What is the InChIKey of (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one?
The InChIKey is AABUHZSVQYSPQZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27N3O2S2/c32-27-24(10-11-25(34)29-27)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)35)16-18-4-6-19(7-5-18)17-30-12-14-33-15-13-30/h1-9,24H,10-17H2,(H,29,32,34)/t24-/m0/s1.
What are the key properties of (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one?
(3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one has a molecular weight of 501.68 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one is sourced from PubChem (CID 177335272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).