3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C93H96F4N18O19 — CID 160504480

IUPAC3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESNC(=O)/C=C/c1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1.O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(C(=O)N2CCOCC2)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(F)c1
InChIInChI=1S/C26H29N5O6.C24H25N5O5.C22H21F3N4O4.C21H21FN4O4/c32-11-2-7-31-22-6-5-20(30-10-14-37-17-23(30)33)16-21(22)27-26(31)28-24(34)18-3-1-4-19(15-18)25(35)29-8-12-36-13-9-29;25-21(31)8-5-16-3-1-4-17(13-16)23(33)27-24-26-19-14-18(28-10-12-34-15-22(28)32)6-7-20(19)29(24)9-2-11-30;23-22(24,25)15-5-1-4-14(12-15)19(31)27-20-26-17-13-16(28-9-3-11-33-21(28)32)6-7-18(17)29(20)8-2-10-30;22-15-4-1-3-14(11-15)20(29)24-21-23-17-12-16(25-8-10-30-13-19(25)28)5-6-18(17)26(21)7-2-9-27/h1,3-6,15-16,32H,2,7-14,17H2,(H,27,28,34);1,3-8,13-14,30H,2,9-12,15H2,(H2,25,31)(H,26,27,33);1,4-7,12-13,30H,2-3,8-11H2,(H,26,27,31);1,3-6,11-12,27H,2,7-10,13H2,(H,23,24,29)/b;8-5+;;
InChIKeyQSFDLAUIHAACCV-LDBOTJCLSA-N
MW1845.89 g/mol
LogP9.25
Rot. Bonds27

About 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 160504480) has the molecular formula C93H96F4N18O19 and a molecular weight of 1845.89 g/mol. Its IUPAC name is 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID160504480
Molecular FormulaC93H96F4N18O19
Molecular Weight1845.89 g/mol
Exact Mass1844.70
IUPAC Name3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESNC(=O)/C=C/c1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1.O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(C(=O)N2CCOCC2)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(F)c1
InChIInChI=1S/C26H29N5O6.C24H25N5O5.C22H21F3N4O4.C21H21FN4O4/c32-11-2-7-31-22-6-5-20(30-10-14-37-17-23(30)33)16-21(22)27-26(31)28-24(34)18-3-1-4-19(15-18)25(35)29-8-12-36-13-9-29;25-21(31)8-5-16-3-1-4-17(13-16)23(33)27-24-26-19-14-18(28-10-12-34-15-22(28)32)6-7-20(19)29(24)9-2-11-30;23-22(24,25)15-5-1-4-14(12-15)19(31)27-20-26-17-13-16(28-9-3-11-33-21(28)32)6-7-18(17)29(20)8-2-10-30;22-15-4-1-3-14(11-15)20(29)24-21-23-17-12-16(25-8-10-30-13-19(25)28)5-6-18(17)26(21)7-2-9-27/h1,3-6,15-16,32H,2,7-14,17H2,(H,27,28,34);1,3-8,13-14,30H,2,9-12,15H2,(H2,25,31)(H,26,27,33);1,4-7,12-13,30H,2-3,8-11H2,(H,26,27,31);1,3-6,11-12,27H,2,7-10,13H2,(H,23,24,29)/b;8-5+;;
InChIKeyQSFDLAUIHAACCV-LDBOTJCLSA-N
XLogP9.25
TPSA459.39 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001845.89
LogP ≤ 59.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 160504480) is 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is NC(=O)/C=C/c1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1.O=C(Nc1nc2cc(N3CCCOC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(C(=O)N2CCOCC2)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(F)c1.
What is the InChIKey of 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is QSFDLAUIHAACCV-LDBOTJCLSA-N. The full InChI is InChI=1S/C26H29N5O6.C24H25N5O5.C22H21F3N4O4.C21H21FN4O4/c32-11-2-7-31-22-6-5-20(30-10-14-37-17-23(30)33)16-21(22)27-26(31)28-24(34)18-3-1-4-19(15-18)25(35)29-8-12-36-13-9-29;25-21(31)8-5-16-3-1-4-17(13-16)23(33)27-24-26-19-14-18(28-10-12-34-15-22(28)32)6-7-20(19)29(24)9-2-11-30;23-22(24,25)15-5-1-4-14(12-15)19(31)27-20-26-17-13-16(28-9-3-11-33-21(28)32)6-7-18(17)29(20)8-2-10-30;22-15-4-1-3-14(11-15)20(29)24-21-23-17-12-16(25-8-10-30-13-19(25)28)5-6-18(17)26(21)7-2-9-27/h1,3-6,15-16,32H,2,7-14,17H2,(H,27,28,34);1,3-8,13-14,30H,2,9-12,15H2,(H2,25,31)(H,26,27,33);1,4-7,12-13,30H,2-3,8-11H2,(H,26,27,31);1,3-6,11-12,27H,2,7-10,13H2,(H,23,24,29)/b;8-5+;;.
What are the key properties of 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 1845.89 g/mol, XLogP of 9.25, 27 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(morpholine-4-carbonyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 160504480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).