ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate

C23H32N4O4S — CID 24656404

IUPACethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CN1CCCC(C(=O)N3CCOCC3)C1)c(=S)n2CC
InChIInChI=1S/C23H32N4O4S/c1-3-26-19-8-7-17(22(29)31-4-2)14-20(19)27(23(26)32)16-24-9-5-6-18(15-24)21(28)25-10-12-30-13-11-25/h7-8,14,18H,3-6,9-13,15-16H2,1-2H3
InChIKeyRBOXYSCBFGOTRH-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.90
Rot. Bonds6

About ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate

ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate (PubChem CID 24656404) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate
PubChem CID24656404
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Nameethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CN1CCCC(C(=O)N3CCOCC3)C1)c(=S)n2CC
InChIInChI=1S/C23H32N4O4S/c1-3-26-19-8-7-17(22(29)31-4-2)14-20(19)27(23(26)32)16-24-9-5-6-18(15-24)21(28)25-10-12-30-13-11-25/h7-8,14,18H,3-6,9-13,15-16H2,1-2H3
InChIKeyRBOXYSCBFGOTRH-UHFFFAOYSA-N
XLogP2.90
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate 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

ethyl 4-[2-hydroxy-3-[3-(morpholine-4-carbonyl)piperidin-1-yl]propoxy]benzoate
CID 55506636
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823
[(3R)-1-decylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 125473797
[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 93490177
ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 138573038
[1-[(4-bromophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 43918722
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 43918724
4-ethyl-1-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78836483
4-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 51323129
ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920595
1-ethyl-3-methyl-6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]pyrimidine-2,4-dione
CID 93070816
1-(4-ethylphenyl)-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]butane-1,4-dione
CID 55517872

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate (CID 24656404) is ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)n(CN1CCCC(C(=O)N3CCOCC3)C1)c(=S)n2CC.
What is the InChIKey of ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate?
The InChIKey is RBOXYSCBFGOTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-3-26-19-8-7-17(22(29)31-4-2)14-20(19)27(23(26)32)16-24-9-5-6-18(15-24)21(28)25-10-12-30-13-11-25/h7-8,14,18H,3-6,9-13,15-16H2,1-2H3.
What are the key properties of ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate?
ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-2-sulfanylidenebenzimidazole-5-carboxylate is sourced from PubChem (CID 24656404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).