sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide

C87H93Cl4N12NaO13S4 — CID 161101586

IUPACsodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide
SMILESC.CCCC(C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CCCC(C(=O)O)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CCCC(C(=O)OCC)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CCOC(=O)Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CO.Nc1ccc(N2CCOCC2=O)cc1.[Na+].[OH-]
InChIInChI=1S/C26H25ClN4O3S.C18H19ClN2O2S.C16H15ClN2O2S.C15H13ClN2O2S.C10H12N2O2.CH4O.CH4.Na.H2O/c1-2-3-19(16-4-9-20-21(14-16)30-25(29-20)22-10-11-23(27)35-22)26(33)28-17-5-7-18(8-6-17)31-12-13-34-15-24(31)32;1-3-5-12(18(22)23-4-2)11-6-7-13-14(10-11)21-17(20-13)15-8-9-16(19)24-15;1-2-3-10(16(20)21)9-4-5-11-12(8-9)19-15(18-11)13-6-7-14(17)22-13;1-2-20-14(19)8-9-3-4-10-11(7-9)18-15(17-10)12-5-6-13(16)21-12;11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13;1-2;;;/h4-11,14,19H,2-3,12-13,15H2,1H3,(H,28,33)(H,29,30);6-10,12H,3-5H2,1-2H3,(H,20,21);4-8,10H,2-3H2,1H3,(H,18,19)(H,20,21);3-7H,2,8H2,1H3,(H,17,18);1-4H,5-7,11H2;2H,1H3;1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyUIMREEQUHNJYJV-UHFFFAOYSA-M
MW1807.84 g/mol
LogP17.89
Rot. Bonds23

About sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide

sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide (PubChem CID 161101586) has the molecular formula C87H93Cl4N12NaO13S4 and a molecular weight of 1807.84 g/mol. Its IUPAC name is sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide.

Molecular Properties

Compound Namesodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide
PubChem CID161101586
Molecular FormulaC87H93Cl4N12NaO13S4
Molecular Weight1807.84 g/mol
Exact Mass1804.45
IUPAC Namesodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide
SMILESC.CCCC(C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CCCC(C(=O)O)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CCCC(C(=O)OCC)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CCOC(=O)Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CO.Nc1ccc(N2CCOCC2=O)cc1.[Na+].[OH-]
InChIInChI=1S/C26H25ClN4O3S.C18H19ClN2O2S.C16H15ClN2O2S.C15H13ClN2O2S.C10H12N2O2.CH4O.CH4.Na.H2O/c1-2-3-19(16-4-9-20-21(14-16)30-25(29-20)22-10-11-23(27)35-22)26(33)28-17-5-7-18(8-6-17)31-12-13-34-15-24(31)32;1-3-5-12(18(22)23-4-2)11-6-7-13-14(10-11)21-17(20-13)15-8-9-16(19)24-15;1-2-3-10(16(20)21)9-4-5-11-12(8-9)19-15(18-11)13-6-7-14(17)22-13;1-2-20-14(19)8-9-3-4-10-11(7-9)18-15(17-10)12-5-6-13(16)21-12;11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13;1-2;;;/h4-11,14,19H,2-3,12-13,15H2,1H3,(H,28,33)(H,29,30);6-10,12H,3-5H2,1-2H3,(H,20,21);4-8,10H,2-3H2,1H3,(H,18,19)(H,20,21);3-7H,2,8H2,1H3,(H,17,18);1-4H,5-7,11H2;2H,1H3;1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyUIMREEQUHNJYJV-UHFFFAOYSA-M
XLogP17.89
TPSA369.05 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001807.84
LogP ≤ 517.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide 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

2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-N'-[4-(3-oxomorpholin-4-yl)phenyl]butanediamide
CID 91074884
sodium;4-[4-(aminomethyl)phenyl]morpholin-3-one;2-(5-chlorothiophen-2-yl)-3H-benzimidazole-5-carboxylic acid;2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide;ethyl 2-(5-chlorothiophen-2-yl)-3H-benzimidazole-5-carboxylate;methane;methanol;hydroxide
CID 157252630
CID 158308409
CID 158308409
CID 158791780
CID 158791780
carbanide;5-chlorothiophene-2-carbaldehyde;2-(5-chlorothiophen-2-yl)-3H-benzimidazole-5-carbonitrile;[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]methanamine;N-[[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]methyl]-4-(2-oxopiperidin-1-yl)benzamide;3,4-diaminobenzonitrile;methane;nickel;4-(2-oxopiperidin-1-yl)benzoic acid
CID 160354649

Frequently Asked Questions

What is the IUPAC name of sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide?
The IUPAC name of sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide (CID 161101586) is sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide.
What is the SMILES notation for sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide?
The canonical SMILES for sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide is C.CCCC(C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CCCC(C(=O)O)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CCCC(C(=O)OCC)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CCOC(=O)Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CO.Nc1ccc(N2CCOCC2=O)cc1.[Na+].[OH-].
What is the InChIKey of sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide?
The InChIKey is UIMREEQUHNJYJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25ClN4O3S.C18H19ClN2O2S.C16H15ClN2O2S.C15H13ClN2O2S.C10H12N2O2.CH4O.CH4.Na.H2O/c1-2-3-19(16-4-9-20-21(14-16)30-25(29-20)22-10-11-23(27)35-22)26(33)28-17-5-7-18(8-6-17)31-12-13-34-15-24(31)32;1-3-5-12(18(22)23-4-2)11-6-7-13-14(10-11)21-17(20-13)15-8-9-16(19)24-15;1-2-3-10(16(20)21)9-4-5-11-12(8-9)19-15(18-11)13-6-7-14(17)22-13;1-2-20-14(19)8-9-3-4-10-11(7-9)18-15(17-10)12-5-6-13(16)21-12;11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13;1-2;;;/h4-11,14,19H,2-3,12-13,15H2,1H3,(H,28,33)(H,29,30);6-10,12H,3-5H2,1-2H3,(H,20,21);4-8,10H,2-3H2,1H3,(H,18,19)(H,20,21);3-7H,2,8H2,1H3,(H,17,18);1-4H,5-7,11H2;2H,1H3;1H4;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide?
sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide has a molecular weight of 1807.84 g/mol, XLogP of 17.89, 23 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(4-aminophenyl)morpholin-3-one;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoic acid;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetate;ethyl 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]pentanoate;methane;methanol;hydroxide is sourced from PubChem (CID 161101586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).