N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C₃₈H₄₂N₁₀O₈S — CID 155786987

About N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155786987) has the molecular formula C₃₈H₄₂N₁₀O₈S and a molecular weight of 798.88 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155786987
• Molecular Formula: C₃₈H₄₂N₁₀O₈S
• Molecular Weight: 798.88 g/mol
• Exact Mass: 798.29
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)sc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C38H42N10O8S/c1-6-24-32(56-21(4)41-24)36(53)43-37-42-25-16-22(33(39)50)18-28(55-14-10-13-49)30(25)46(37)11-8-9-12-47-31-27(54-5)17-23(34(40)51)19-29(31)57-38(47)44-35(52)26-15-20(3)45-48(26)7-2/h8-9,15-19,49H,6-7,10-14H2,1-5H3,(H2,39,50)(H2,40,51)(H,42,43,53)/b9-8+,44-38-
• InChIKey: ARHAQFCKLQCTAJ-RWAFOWDLSA-N
• XLogP: 3.65
• TPSA: 250.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.88
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 155786987) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)sc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is ARHAQFCKLQCTAJ-RWAFOWDLSA-N. The full InChI is InChI=1S/C38H42N10O8S/c1-6-24-32(56-21(4)41-24)36(53)43-37-42-25-16-22(33(39)50)18-28(55-14-10-13-49)30(25)46(37)11-8-9-12-47-31-27(54-5)17-23(34(40)51)19-29(31)57-38(47)44-35(52)26-15-20(3)45-48(26)7-2/h8-9,15-19,49H,6-7,10-14H2,1-5H3,(H2,39,50)(H2,40,51)(H,42,43,53)/b9-8+,44-38-.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 798.88 g/mol, XLogP of 3.65, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155786987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155786987 — identifiers, structure, computed properties (public domain)

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