4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide

C23H26N6O7S — CID 25188466

IUPAC4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccccc3n2CC(=O)NNC(=S)N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H26N6O7S/c1-35-13-8-6-12(7-9-13)20(34)25-22-24-14-4-2-3-5-15(14)29(22)10-17(31)27-28-23(37)26-21-19(33)18(32)16(30)11-36-21/h2-9,16,18-19,21,30,32-33H,10-11H2,1H3,(H,27,31)(H,24,25,34)(H2,26,28,37)/t16-,18+,19-,21-/m1/s1
InChIKeyXMGJATKGPAPBBQ-WQZMEWCLSA-N
MW530.56 g/mol
LogP-0.77
Rot. Bonds6

About 4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide

4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide (PubChem CID 25188466) has the molecular formula C23H26N6O7S and a molecular weight of 530.56 g/mol. Its IUPAC name is 4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide
PubChem CID25188466
Molecular FormulaC23H26N6O7S
Molecular Weight530.56 g/mol
Exact Mass530.16
IUPAC Name4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccccc3n2CC(=O)NNC(=S)N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H26N6O7S/c1-35-13-8-6-12(7-9-13)20(34)25-22-24-14-4-2-3-5-15(14)29(22)10-17(31)27-28-23(37)26-21-19(33)18(32)16(30)11-36-21/h2-9,16,18-19,21,30,32-33H,10-11H2,1H3,(H,27,31)(H,24,25,34)(H2,26,28,37)/t16-,18+,19-,21-/m1/s1
InChIKeyXMGJATKGPAPBBQ-WQZMEWCLSA-N
XLogP-0.77
TPSA179.23 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 5-0.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide (CID 25188466) is 4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nc3ccccc3n2CC(=O)NNC(=S)N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide?
The InChIKey is XMGJATKGPAPBBQ-WQZMEWCLSA-N. The full InChI is InChI=1S/C23H26N6O7S/c1-35-13-8-6-12(7-9-13)20(34)25-22-24-14-4-2-3-5-15(14)29(22)10-17(31)27-28-23(37)26-21-19(33)18(32)16(30)11-36-21/h2-9,16,18-19,21,30,32-33H,10-11H2,1H3,(H,27,31)(H,24,25,34)(H2,26,28,37)/t16-,18+,19-,21-/m1/s1.
What are the key properties of 4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide?
4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide has a molecular weight of 530.56 g/mol, XLogP of -0.77, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[2-oxo-2-[2-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioyl]hydrazinyl]ethyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 25188466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).