5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C22H29N5O5S — CID 42926850

IUPAC5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CS(=O)(=O)C(CCCCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2N1
InChIInChI=1S/C22H29N5O5S/c28-19(8-4-3-7-18-20-16(13-33(18,31)32)23-21(29)25-20)26-11-9-14(10-12-26)27-17-6-2-1-5-15(17)24-22(27)30/h1-2,5-6,14,16,18,20H,3-4,7-13H2,(H,24,30)(H2,23,25,29)
InChIKeyOPCNPBGFGQNMEB-UHFFFAOYSA-N
MW475.57 g/mol
LogP0.90
Rot. Bonds6

About 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 42926850) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID42926850
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CS(=O)(=O)C(CCCCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2N1
InChIInChI=1S/C22H29N5O5S/c28-19(8-4-3-7-18-20-16(13-33(18,31)32)23-21(29)25-20)26-11-9-14(10-12-26)27-17-6-2-1-5-15(17)24-22(27)30/h1-2,5-6,14,16,18,20H,3-4,7-13H2,(H,24,30)(H2,23,25,29)
InChIKeyOPCNPBGFGQNMEB-UHFFFAOYSA-N
XLogP0.90
TPSA133.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one with MolForge

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Related Compounds

3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51246913
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
1-naphthalen-1-yl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione
CID 21109782
N-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]prop-2-enamide
CID 172967751
4-tert-butyl-N-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzamide
CID 46656226
3-[1-[2-(4-aminopiperidin-1-yl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968221
3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 56810285
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide
CID 129419906
1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione
CID 21109755
3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55789017

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 42926850) is 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C1NC2CS(=O)(=O)C(CCCCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2N1.
What is the InChIKey of 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is OPCNPBGFGQNMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c28-19(8-4-3-7-18-20-16(13-33(18,31)32)23-21(29)25-20)26-11-9-14(10-12-26)27-17-6-2-1-5-15(17)24-22(27)30/h1-2,5-6,14,16,18,20H,3-4,7-13H2,(H,24,30)(H2,23,25,29).
What are the key properties of 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 475.57 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 42926850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).