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

C₃₈H₄₁N₉O₈S₂ — CID 155787040

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

N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155787040) has the molecular formula C₃₈H₄₁N₉O₈S₂ and a molecular weight of 815.93 g/mol. Its IUPAC name is N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155787040
• Molecular Formula: C₃₈H₄₁N₉O₈S₂
• Molecular Weight: 815.93 g/mol
• Exact Mass: 815.25
• IUPAC Name: N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C38H41N9O8S2/c1-6-23-31(55-19(3)41-23)35(51)45-38-47(30-26(53-5)16-22(34(40)50)18-28(30)57-38)12-9-8-11-46-29-25(15-21(33(39)49)17-27(29)54-14-10-13-48)43-37(46)44-36(52)32-24(7-2)42-20(4)56-32/h8-9,15-18,48H,6-7,10-14H2,1-5H3,(H2,39,49)(H2,40,50)(H,43,44,52)/b9-8+,45-38-
• InChIKey: CYPRZYZWTDVUQK-IYSADAOCSA-N
• XLogP: 4.46
• TPSA: 245.07 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	815.93
LogP ≤ 5	4.46
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-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 155787040) is N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

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

The canonical SMILES for N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2sc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.

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

The InChIKey is CYPRZYZWTDVUQK-IYSADAOCSA-N. The full InChI is InChI=1S/C38H41N9O8S2/c1-6-23-31(55-19(3)41-23)35(51)45-38-47(30-26(53-5)16-22(34(40)50)18-28(30)57-38)12-9-8-11-46-29-25(15-21(33(39)49)17-27(29)54-14-10-13-48)43-37(46)44-36(52)32-24(7-2)42-20(4)56-32/h8-9,15-18,48H,6-7,10-14H2,1-5H3,(H2,39,49)(H2,40,50)(H,43,44,52)/b9-8+,45-38-.

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

N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 815.93 g/mol, XLogP of 4.46, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155787040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155787040 — identifiers, structure, computed properties (public domain)

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