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

C20H28N4O2S — CID 42924009

IUPAC4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CSC(CCCCC(=O)N3CCN(c4ccccc4)CC3)C2N1
InChIInChI=1S/C20H28N4O2S/c25-18(24-12-10-23(11-13-24)15-6-2-1-3-7-15)9-5-4-8-17-19-16(14-27-17)21-20(26)22-19/h1-3,6-7,16-17,19H,4-5,8-14H2,(H2,21,22,26)
InChIKeyWELJICIHSRYHNF-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.06
Rot. Bonds6

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

4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 42924009) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID42924009
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CSC(CCCCC(=O)N3CCN(c4ccccc4)CC3)C2N1
InChIInChI=1S/C20H28N4O2S/c25-18(24-12-10-23(11-13-24)15-6-2-1-3-7-15)9-5-4-8-17-19-16(14-27-17)21-20(26)22-19/h1-3,6-7,16-17,19H,4-5,8-14H2,(H2,21,22,26)
InChIKeyWELJICIHSRYHNF-UHFFFAOYSA-N
XLogP2.06
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
(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
(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
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
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
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
tritio 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 59921588
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
(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
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-phenylpiperazin-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-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 42924009) is 4-[5-oxo-5-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C1NC2CSC(CCCCC(=O)N3CCN(c4ccccc4)CC3)C2N1.
What is the InChIKey of 4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is WELJICIHSRYHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c25-18(24-12-10-23(11-13-24)15-6-2-1-3-7-15)9-5-4-8-17-19-16(14-27-17)21-20(26)22-19/h1-3,6-7,16-17,19H,4-5,8-14H2,(H2,21,22,26).
What are the key properties of 4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 388.54 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 42924009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).