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

C25H28N6O5S2 — CID 135430989

IUPACN-[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
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(/C=C4/S/C(=N\C#N)NC4=O)cc3)CC2)ccc1O
InChIInChI=1S/C25H28N6O5S2/c1-38(35,36)30-20-13-17(4-7-21(20)32)22(33)14-27-18-8-10-31(11-9-18)19-5-2-16(3-6-19)12-23-24(34)29-25(37-23)28-15-26/h2-7,12-13,18,22,27,30,32-33H,8-11,14H2,1H3,(H,28,29,34)/b23-12+/t22-/m0/s1
InChIKeyHURVPTVUCFGPMY-HPARJBSBSA-N
MW556.67 g/mol
LogP2.10
Rot. Bonds8

About 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

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 (PubChem CID 135430989) has the molecular formula C25H28N6O5S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID135430989
Molecular FormulaC25H28N6O5S2
Molecular Weight556.67 g/mol
Exact Mass556.16
IUPAC NameN-[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
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(/C=C4/S/C(=N\C#N)NC4=O)cc3)CC2)ccc1O
InChIInChI=1S/C25H28N6O5S2/c1-38(35,36)30-20-13-17(4-7-21(20)32)22(33)14-27-18-8-10-31(11-9-18)19-5-2-16(3-6-19)12-23-24(34)29-25(37-23)28-15-26/h2-7,12-13,18,22,27,30,32-33H,8-11,14H2,1H3,(H,28,29,34)/b23-12+/t22-/m0/s1
InChIKeyHURVPTVUCFGPMY-HPARJBSBSA-N
XLogP2.10
TPSA167.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[5-[2-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 22220546
2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid
CID 10718924
2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetic acid
CID 10553602
tert-butyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 10212277
4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide
CID 87937669
[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate
CID 91452387
ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate
CID 70129562
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
5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86584553
(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
[N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate
CID 174465620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(/C=C4/S/C(=N\C#N)NC4=O)cc3)CC2)ccc1O.
What is the InChIKey of 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?
The InChIKey is HURVPTVUCFGPMY-HPARJBSBSA-N. The full InChI is InChI=1S/C25H28N6O5S2/c1-38(35,36)30-20-13-17(4-7-21(20)32)22(33)14-27-18-8-10-31(11-9-18)19-5-2-16(3-6-19)12-23-24(34)29-25(37-23)28-15-26/h2-7,12-13,18,22,27,30,32-33H,8-11,14H2,1H3,(H,28,29,34)/b23-12+/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.67 g/mol, XLogP of 2.10, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135430989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).