4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C47H44BF3N4O5S — CID 25205088

IUPAC4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CSC(CCCCC(=O)N3CCN(C(=O)c4c(F)cc(F)c(B5OC(c6ccccc6)(c6ccccc6)C(c6ccccc6)(c6ccccc6)O5)c4F)CC3)C2N1
InChIInChI=1S/C47H44BF3N4O5S/c49-35-29-36(50)41(42(51)40(35)44(57)55-27-25-54(26-28-55)39(56)24-14-13-23-38-43-37(30-61-38)52-45(58)53-43)48-59-46(31-15-5-1-6-16-31,32-17-7-2-8-18-32)47(60-48,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-12,15-22,29,37-38,43H,13-14,23-28,30H2,(H2,52,53,58)
InChIKeyMAZMNLWWPDSJAX-UHFFFAOYSA-N
MW844.77 g/mol
LogP6.74
Rot. Bonds11

About 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 25205088) has the molecular formula C47H44BF3N4O5S and a molecular weight of 844.77 g/mol. Its IUPAC name is 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID25205088
Molecular FormulaC47H44BF3N4O5S
Molecular Weight844.77 g/mol
Exact Mass844.31
IUPAC Name4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CSC(CCCCC(=O)N3CCN(C(=O)c4c(F)cc(F)c(B5OC(c6ccccc6)(c6ccccc6)C(c6ccccc6)(c6ccccc6)O5)c4F)CC3)C2N1
InChIInChI=1S/C47H44BF3N4O5S/c49-35-29-36(50)41(42(51)40(35)44(57)55-27-25-54(26-28-55)39(56)24-14-13-23-38-43-37(30-61-38)52-45(58)53-43)48-59-46(31-15-5-1-6-16-31,32-17-7-2-8-18-32)47(60-48,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-12,15-22,29,37-38,43H,13-14,23-28,30H2,(H2,52,53,58)
InChIKeyMAZMNLWWPDSJAX-UHFFFAOYSA-N
XLogP6.74
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.77
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one with MolForge

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Related Compounds

4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 42924009
(3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 74226862
2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]-N-benzylacetamide
CID 30458613
(3aS,4S,6aR)-4-[5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 74228885
(3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 59125335
4-[5-oxo-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 163088247
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-chloro-2-fluorophenyl)pentanamide
CID 100886693
(3aS,4S,6aR)-4-(5-acridin-10-ium-10-yl-5-oxopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 22852053
tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)
CID 173293883
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-yl]-6-oxohexyl]pentanamide
CID 171038208

Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 25205088) is 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C1NC2CSC(CCCCC(=O)N3CCN(C(=O)c4c(F)cc(F)c(B5OC(c6ccccc6)(c6ccccc6)C(c6ccccc6)(c6ccccc6)O5)c4F)CC3)C2N1.
What is the InChIKey of 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is MAZMNLWWPDSJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44BF3N4O5S/c49-35-29-36(50)41(42(51)40(35)44(57)55-27-25-54(26-28-55)39(56)24-14-13-23-38-43-37(30-61-38)52-45(58)53-43)48-59-46(31-15-5-1-6-16-31,32-17-7-2-8-18-32)47(60-48,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-12,15-22,29,37-38,43H,13-14,23-28,30H2,(H2,52,53,58).
What are the key properties of 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 844.77 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-5-[4-[2,4,6-trifluoro-3-(4,4,5,5-tetraphenyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 25205088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).