5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one

C26H30N6O4S — CID 173228022

IUPAC5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\NC(=O)C(=Cc2ccc(N3CCC(NC[C@@H](O)COc4cccc5[nH]c(=O)[nH]c45)CC3)cc2)S1
InChIInChI=1S/C26H30N6O4S/c1-27-26-31-24(34)22(37-26)13-16-5-7-18(8-6-16)32-11-9-17(10-12-32)28-14-19(33)15-36-21-4-2-3-20-23(21)30-25(35)29-20/h2-8,13,17,19,28,33H,9-12,14-15H2,1H3,(H,27,31,34)(H2,29,30,35)/t19-/m1/s1
InChIKeyQNJAIFIRBHAJHK-LJQANCHMSA-N
MW522.63 g/mol
LogP2.04
Rot. Bonds8

About 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one

5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 173228022) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
PubChem CID173228022
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC Name5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\NC(=O)C(=Cc2ccc(N3CCC(NC[C@@H](O)COc4cccc5[nH]c(=O)[nH]c45)CC3)cc2)S1
InChIInChI=1S/C26H30N6O4S/c1-27-26-31-24(34)22(37-26)13-16-5-7-18(8-6-16)32-11-9-17(10-12-32)28-14-19(33)15-36-21-4-2-3-20-23(21)30-25(35)29-20/h2-8,13,17,19,28,33H,9-12,14-15H2,1H3,(H,27,31,34)(H2,29,30,35)/t19-/m1/s1
InChIKeyQNJAIFIRBHAJHK-LJQANCHMSA-N
XLogP2.04
TPSA134.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[[4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87937666
(3Z)-3-[(5Z)-5-[[4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1,1-dimethylguanidine
CID 142109147
ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate
CID 135493144
(5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135427659
(5Z)-5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87937660
5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86584553
N-[5-[(1R)-2-[[1-[4-[(E)-(2-cyanoimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-4-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 135430989
N-[5-[2-[[1-[4-[[2-(1-benzylpiperidin-4-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]piperidin-4-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 136500184
4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 70001707
4-methyl-1-[(1-phenylpiperidin-4-yl)amino]pentan-2-ol
CID 103779736
1-(2-methylphenoxy)-3-[(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 60900276
4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one
CID 59882992

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one (CID 173228022) is 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one is C/N=C1\NC(=O)C(=Cc2ccc(N3CCC(NC[C@@H](O)COc4cccc5[nH]c(=O)[nH]c45)CC3)cc2)S1.
What is the InChIKey of 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is QNJAIFIRBHAJHK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-27-26-31-24(34)22(37-26)13-16-5-7-18(8-6-16)32-11-9-17(10-12-32)28-14-19(33)15-36-21-4-2-3-20-23(21)30-25(35)29-20/h2-8,13,17,19,28,33H,9-12,14-15H2,1H3,(H,27,31,34)(H2,29,30,35)/t19-/m1/s1.
What are the key properties of 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one?
5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 522.63 g/mol, XLogP of 2.04, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 173228022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).