(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

C28H34N8O4S — CID 142109147

IUPAC(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
SMILES[H]/N=C(/N=C1/NC(=O)/C(=C/c2ccc(N3CCC(NC[C@H](O)COc4cccc5[nH]c(=O)[nH]c45)CC3)cc2)S1)N(C)C
InChIInChI=1S/C28H34N8O4S/c1-35(2)26(29)34-28-33-25(38)23(41-28)14-17-6-8-19(9-7-17)36-12-10-18(11-13-36)30-15-20(37)16-40-22-5-3-4-21-24(22)32-27(39)31-21/h3-9,14,18,20,30,37H,10-13,15-16H2,1-2H3,(H2,31,32,39)(H2,29,33,34,38)/b23-14-/t20-/m0/s1
InChIKeyVHKVLEJGDRCXNK-FVHJOOJJSA-N
MW578.70 g/mol
LogP1.91
Rot. Bonds8

About (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

(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 (PubChem CID 142109147) has the molecular formula C28H34N8O4S and a molecular weight of 578.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142109147
Molecular FormulaC28H34N8O4S
Molecular Weight578.70 g/mol
Exact Mass578.24
IUPAC Name(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
SMILES[H]/N=C(/N=C1/NC(=O)/C(=C/c2ccc(N3CCC(NC[C@H](O)COc4cccc5[nH]c(=O)[nH]c45)CC3)cc2)S1)N(C)C
InChIInChI=1S/C28H34N8O4S/c1-35(2)26(29)34-28-33-25(38)23(41-28)14-17-6-8-19(9-7-17)36-12-10-18(11-13-36)30-15-20(37)16-40-22-5-3-4-21-24(22)32-27(39)31-21/h3-9,14,18,20,30,37H,10-13,15-16H2,1-2H3,(H2,31,32,39)(H2,29,33,34,38)/b23-14-/t20-/m0/s1
InChIKeyVHKVLEJGDRCXNK-FVHJOOJJSA-N
XLogP1.91
TPSA161.93 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 51.91
H-Bond Donors ≤ 56
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
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
4-[3-[(1-dibenzofuran-2-ylsulfonylpiperidin-4-yl)amino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 10280297
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-[(2R)-3-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 70007918
4-methyl-1-[(1-phenylpiperidin-4-yl)amino]pentan-2-ol
CID 103779736

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(/N=C1/NC(=O)/C(=C/c2ccc(N3CCC(NC[C@H](O)COc4cccc5[nH]c(=O)[nH]c45)CC3)cc2)S1)N(C)C.
What is the InChIKey of (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?
The InChIKey is VHKVLEJGDRCXNK-FVHJOOJJSA-N. The full InChI is InChI=1S/C28H34N8O4S/c1-35(2)26(29)34-28-33-25(38)23(41-28)14-17-6-8-19(9-7-17)36-12-10-18(11-13-36)30-15-20(37)16-40-22-5-3-4-21-24(22)32-27(39)31-21/h3-9,14,18,20,30,37H,10-13,15-16H2,1-2H3,(H2,31,32,39)(H2,29,33,34,38)/b23-14-/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 578.70 g/mol, XLogP of 1.91, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142109147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).