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

C36H44N6O5S2 — CID 136500184

IUPACN-[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
SMILESCS(=O)(=O)Nc1cc(C(O)CNC2CCN(c3ccc(C=C4S/C(=N\C5CCN(Cc6ccccc6)CC5)NC4=O)cc3)CC2)ccc1O
InChIInChI=1S/C36H44N6O5S2/c1-49(46,47)40-31-22-27(9-12-32(31)43)33(44)23-37-28-15-19-42(20-16-28)30-10-7-25(8-11-30)21-34-35(45)39-36(48-34)38-29-13-17-41(18-14-29)24-26-5-3-2-4-6-26/h2-12,21-22,28-29,33,37,40,43-44H,13-20,23-24H2,1H3,(H,38,39,45)
InChIKeyRYGZJWDFRONRKW-UHFFFAOYSA-N
MW704.92 g/mol
LogP4.28
Rot. Bonds11

About 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

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 (PubChem CID 136500184) has the molecular formula C36H44N6O5S2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID136500184
Molecular FormulaC36H44N6O5S2
Molecular Weight704.92 g/mol
Exact Mass704.28
IUPAC NameN-[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
SMILESCS(=O)(=O)Nc1cc(C(O)CNC2CCN(c3ccc(C=C4S/C(=N\C5CCN(Cc6ccccc6)CC5)NC4=O)cc3)CC2)ccc1O
InChIInChI=1S/C36H44N6O5S2/c1-49(46,47)40-31-22-27(9-12-32(31)43)33(44)23-37-28-15-19-42(20-16-28)30-10-7-25(8-11-30)21-34-35(45)39-36(48-34)38-29-13-17-41(18-14-29)24-26-5-3-2-4-6-26/h2-12,21-22,28-29,33,37,40,43-44H,13-20,23-24H2,1H3,(H,38,39,45)
InChIKeyRYGZJWDFRONRKW-UHFFFAOYSA-N
XLogP4.28
TPSA146.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.92
LogP ≤ 54.28
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)Nc1cc(C(O)CNC2CCN(c3ccc(C=C4S/C(=N\C5CCN(Cc6ccccc6)CC5)NC4=O)cc3)CC2)ccc1O.
What is the InChIKey of 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?
The InChIKey is RYGZJWDFRONRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O5S2/c1-49(46,47)40-31-22-27(9-12-32(31)43)33(44)23-37-28-15-19-42(20-16-28)30-10-7-25(8-11-30)21-34-35(45)39-36(48-34)38-29-13-17-41(18-14-29)24-26-5-3-2-4-6-26/h2-12,21-22,28-29,33,37,40,43-44H,13-20,23-24H2,1H3,(H,38,39,45).
What are the key properties of 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?
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 has a molecular weight of 704.92 g/mol, XLogP of 4.28, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136500184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).