1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide

C108H128F12N12O20S4 — CID 157219122

IUPAC1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C[C@@H]2CC[C@@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(C[C@@H]2CC[C@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(C[C@H]2CC[C@@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(C[C@H]2CC[C@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/4C27H32F3N3O5S/c4*1-3-33-23-11-8-19(14-21(23)31-25(33)13-17-5-12-24(38-16-17)27(28,29)30)26(35)32-22(15-34)18-6-9-20(10-7-18)39(36,37)4-2/h4*6-11,14,17,22,24,34H,3-5,12-13,15-16H2,1-2H3,(H,32,35)/t17-,22+,24+;17-,22+,24-;17-,22-,24+;17-,22-,24-/m1100/s1
InChIKeyASTSBYATOAXRKH-SUSRLSSFSA-N
MW2270.52 g/mol
LogP16.85
Rot. Bonds36

About 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide

1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 157219122) has the molecular formula C108H128F12N12O20S4 and a molecular weight of 2270.52 g/mol. Its IUPAC name is 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
PubChem CID157219122
Molecular FormulaC108H128F12N12O20S4
Molecular Weight2270.52 g/mol
Exact Mass2268.81
IUPAC Name1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C[C@@H]2CC[C@@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(C[C@@H]2CC[C@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(C[C@H]2CC[C@@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(C[C@H]2CC[C@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/4C27H32F3N3O5S/c4*1-3-33-23-11-8-19(14-21(23)31-25(33)13-17-5-12-24(38-16-17)27(28,29)30)26(35)32-22(15-34)18-6-9-20(10-7-18)39(36,37)4-2/h4*6-11,14,17,22,24,34H,3-5,12-13,15-16H2,1-2H3,(H,32,35)/t17-,22+,24+;17-,22+,24-;17-,22-,24+;17-,22-,24-/m1100/s1
InChIKeyASTSBYATOAXRKH-SUSRLSSFSA-N
XLogP16.85
TPSA442.08 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002270.52
LogP ≤ 516.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

(R)-1-cyclopropyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-(4-(trifluoromethyl)piperidine-1-carbonyl)-1H-benzo[d]imidazole-5-carboxamide
CID 126556431
1-cyclopropyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-((((1r,4R)-4-(trifluoromethyl)cyclohexyl)oxy)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 126558091
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
CID 135288706
(R)-1-cyclopropyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-((4-(trifluoromethyl)piperidin-1-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 146403476
1-cyclopropyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-(((1r,4R)-4-(trifluoromethyl)cyclohexyl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 146403480
(R)-2-((4,4-difluorocyclohexyl)methoxy)-1-ethyl-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 146403484
1-cyclopropyl-N-((S)-1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 146403503
1-ethyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-(((1r,4R)-4-(trifluoromethyl)cyclohexyl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 146403506
(R)-1-cyclopropyl-2-((4,4-difluorocyclohexyl)methoxy)-N-(1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 146403509
1-ethyl-N-((S)-1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 146403517
1-cyclopropyl-N-((R)-2-hydroxy-1-(4-(methylsulfonyl)phenyl)ethyl)-2-(((1r,4R)-4-(trifluoromethyl)cyclohexyl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 146403536
1-ethyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-((6-(trifluoromethyl)tetrahydro-2H-pyran-3-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 154584194

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide (CID 157219122) is 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide is CCn1c(C[C@@H]2CC[C@@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(C[C@@H]2CC[C@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(C[C@H]2CC[C@@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(C[C@H]2CC[C@H](C(F)(F)F)OC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is ASTSBYATOAXRKH-SUSRLSSFSA-N. The full InChI is InChI=1S/4C27H32F3N3O5S/c4*1-3-33-23-11-8-19(14-21(23)31-25(33)13-17-5-12-24(38-16-17)27(28,29)30)26(35)32-22(15-34)18-6-9-20(10-7-18)39(36,37)4-2/h4*6-11,14,17,22,24,34H,3-5,12-13,15-16H2,1-2H3,(H,32,35)/t17-,22+,24+;17-,22+,24-;17-,22-,24+;17-,22-,24-/m1100/s1.
What are the key properties of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 2270.52 g/mol, XLogP of 16.85, 36 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 157219122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).