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

C63H62Cl3N10NaO10S3 — CID 157252630

IUPACsodium;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
SMILESC.CCOC(=O)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CO.NCc1ccc(N2CCOCC2=O)cc1.O=C(NCc1ccc(N2CCCCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.[Na+].[OH-]
InChIInChI=1S/C24H21ClN4O2S.C14H11ClN2O2S.C12H7ClN2O2S.C11H14N2O2.CH4O.CH4.Na.H2O/c25-21-11-10-20(32-21)23-27-18-9-6-16(13-19(18)28-23)24(31)26-14-15-4-7-17(8-5-15)29-12-2-1-3-22(29)30;1-2-19-14(18)8-3-4-9-10(7-8)17-13(16-9)11-5-6-12(15)20-11;13-10-4-3-9(18-10)11-14-7-2-1-6(12(16)17)5-8(7)15-11;12-7-9-1-3-10(4-2-9)13-5-6-15-8-11(13)14;1-2;;;/h4-11,13H,1-3,12,14H2,(H,26,31)(H,27,28);3-7H,2H2,1H3,(H,16,17);1-5H,(H,14,15)(H,16,17);1-4H,5-8,12H2;2H,1H3;1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyAWMZINGQLJKYAT-UHFFFAOYSA-M
MW1344.80 g/mol
LogP10.74
Rot. Bonds12

About 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

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 (PubChem CID 157252630) has the molecular formula C63H62Cl3N10NaO10S3 and a molecular weight of 1344.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID157252630
Molecular FormulaC63H62Cl3N10NaO10S3
Molecular Weight1344.80 g/mol
Exact Mass1342.28
IUPAC Namesodium;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
SMILESC.CCOC(=O)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CO.NCc1ccc(N2CCOCC2=O)cc1.O=C(NCc1ccc(N2CCCCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.[Na+].[OH-]
InChIInChI=1S/C24H21ClN4O2S.C14H11ClN2O2S.C12H7ClN2O2S.C11H14N2O2.CH4O.CH4.Na.H2O/c25-21-11-10-20(32-21)23-27-18-9-6-16(13-19(18)28-23)24(31)26-14-15-4-7-17(8-5-15)29-12-2-1-3-22(29)30;1-2-19-14(18)8-3-4-9-10(7-8)17-13(16-9)11-5-6-12(15)20-11;13-10-4-3-9(18-10)11-14-7-2-1-6(12(16)17)5-8(7)15-11;12-7-9-1-3-10(4-2-9)13-5-6-15-8-11(13)14;1-2;;;/h4-11,13H,1-3,12,14H2,(H,26,31)(H,27,28);3-7H,2H2,1H3,(H,16,17);1-5H,(H,14,15)(H,16,17);1-4H,5-8,12H2;2H,1H3;1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyAWMZINGQLJKYAT-UHFFFAOYSA-M
XLogP10.74
TPSA304.84 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001344.80
LogP ≤ 510.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

CID 158308409
CID 158308409
CID 158791780
CID 158791780
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide
CID 159984415
(2S,3S)-1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide;(2S,3S)-1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide;methyl 2-[[[(2S,3S)-1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate
CID 160035881
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
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
1-(4-aminophenyl)piperidin-2-one;5-chlorothiophene-2-carbaldehyde;[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]methanol;1-[4-[[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]methoxy]phenyl]piperidin-2-one;ethyl 2-(5-chlorothiophen-2-yl)-3H-benzimidazole-5-carboxylate;ethyl 3,4-diaminobenzoate;methane;oxolane
CID 161948409
N-(2-methoxyethyl)-1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxamide;methyl 3-amino-4-(methylamino)benzoate;methyl 1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylate;1-methyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzimidazole-5-carboxylic acid
CID 164988272
6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine;2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide;2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-1-methylbenzimidazole-5-carboxylate
CID 164999731
ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
CID 167557031
3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
CID 167594613
3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;methane
CID 167650900

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCOC(=O)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.CO.NCc1ccc(N2CCOCC2=O)cc1.O=C(NCc1ccc(N2CCCCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.[Na+].[OH-].
What is the InChIKey of 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?
The InChIKey is AWMZINGQLJKYAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21ClN4O2S.C14H11ClN2O2S.C12H7ClN2O2S.C11H14N2O2.CH4O.CH4.Na.H2O/c25-21-11-10-20(32-21)23-27-18-9-6-16(13-19(18)28-23)24(31)26-14-15-4-7-17(8-5-15)29-12-2-1-3-22(29)30;1-2-19-14(18)8-3-4-9-10(7-8)17-13(16-9)11-5-6-12(15)20-11;13-10-4-3-9(18-10)11-14-7-2-1-6(12(16)17)5-8(7)15-11;12-7-9-1-3-10(4-2-9)13-5-6-15-8-11(13)14;1-2;;;/h4-11,13H,1-3,12,14H2,(H,26,31)(H,27,28);3-7H,2H2,1H3,(H,16,17);1-5H,(H,14,15)(H,16,17);1-4H,5-8,12H2;2H,1H3;1H4;;1H2/q;;;;;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 1344.80 g/mol, XLogP of 10.74, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157252630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).