[4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone

C27H33N7O4S — CID 173488730

IUPAC[4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone
SMILESC=C/C=C\C=C(/N)N1CCN(C(=O)c2cccc(Nc3n[s+]([O-])[nH]/c3=N\[C@H](CC)c3ccc(C)o3)c2O)CC1
InChIInChI=1S/C27H33N7O4S/c1-4-6-7-11-23(28)33-14-16-34(17-15-33)27(36)19-9-8-10-21(24(19)35)30-26-25(31-39(37)32-26)29-20(5-2)22-13-12-18(3)38-22/h4,6-13,20,35H,1,5,14-17,28H2,2-3H3,(H,29,31)(H,30,32)/b7-6-,23-11+/t20-,39?/m1/s1
InChIKeyWBTCLUTYGVXFOT-GQUQUQPESA-N
MW551.67 g/mol
LogP3.84
Rot. Bonds9

About [4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone

[4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone (PubChem CID 173488730) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is [4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone
PubChem CID173488730
Molecular FormulaC27H33N7O4S
Molecular Weight551.67 g/mol
Exact Mass551.23
IUPAC Name[4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone
SMILESC=C/C=C\C=C(/N)N1CCN(C(=O)c2cccc(Nc3n[s+]([O-])[nH]/c3=N\[C@H](CC)c3ccc(C)o3)c2O)CC1
InChIInChI=1S/C27H33N7O4S/c1-4-6-7-11-23(28)33-14-16-34(17-15-33)27(36)19-9-8-10-21(24(19)35)30-26-25(31-39(37)32-26)29-20(5-2)22-13-12-18(3)38-22/h4,6-13,20,35H,1,5,14-17,28H2,2-3H3,(H,29,31)(H,30,32)/b7-6-,23-11+/t20-,39?/m1/s1
InChIKeyWBTCLUTYGVXFOT-GQUQUQPESA-N
XLogP3.84
TPSA159.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173479164
[3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 173478973
3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173488858
3-[3-(azepane-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 58736566
2-hydroxy-N-methyl-3-[[4-[(1R)-2-methyl-1-(5-methylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)benzamide
CID 173479402
6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide
CID 173481728
2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid
CID 173479430
2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173478775
2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
CID 173478784
[3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxyphenyl]-pyrrolidin-1-ylmethanone
CID 59302882
3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173488707
3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide
CID 173490683

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone?
The IUPAC name of [4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone (CID 173488730) is [4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone.
What is the SMILES notation for [4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone?
The canonical SMILES for [4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone is C=C/C=C\C=C(/N)N1CCN(C(=O)c2cccc(Nc3n[s+]([O-])[nH]/c3=N\[C@H](CC)c3ccc(C)o3)c2O)CC1.
What is the InChIKey of [4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone?
The InChIKey is WBTCLUTYGVXFOT-GQUQUQPESA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-4-6-7-11-23(28)33-14-16-34(17-15-33)27(36)19-9-8-10-21(24(19)35)30-26-25(31-39(37)32-26)29-20(5-2)22-13-12-18(3)38-22/h4,6-13,20,35H,1,5,14-17,28H2,2-3H3,(H,29,31)(H,30,32)/b7-6-,23-11+/t20-,39?/m1/s1.
What are the key properties of [4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone?
[4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone has a molecular weight of 551.67 g/mol, XLogP of 3.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone is sourced from PubChem (CID 173488730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).