[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

C28H33N7O4S — CID 173478973

IUPAC[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
SMILESCc1cc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2O)C(C)C)oc1C
InChIInChI=1S/C28H33N7O4S/c1-17(2)24(22-16-18(3)19(4)39-22)31-27-26(32-40(38)33-27)30-21-9-7-8-20(25(21)36)28(37)35-14-12-34(13-15-35)23-10-5-6-11-29-23/h5-11,16-17,24,36H,12-15H2,1-4H3,(H,30,32)(H,31,33)/t24-,40?/m1/s1
InChIKeyJAEBDZUHWMFXOO-MFWMSMGNSA-N
MW563.68 g/mol
LogP4.45
Rot. Bonds7

About [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

[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 (PubChem CID 173478973) has the molecular formula C28H33N7O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID173478973
Molecular FormulaC28H33N7O4S
Molecular Weight563.68 g/mol
Exact Mass563.23
IUPAC Name[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
SMILESCc1cc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2O)C(C)C)oc1C
InChIInChI=1S/C28H33N7O4S/c1-17(2)24(22-16-18(3)19(4)39-22)31-27-26(32-40(38)33-27)30-21-9-7-8-20(25(21)36)28(37)35-14-12-34(13-15-35)23-10-5-6-11-29-23/h5-11,16-17,24,36H,12-15H2,1-4H3,(H,30,32)(H,31,33)/t24-,40?/m1/s1
InChIKeyJAEBDZUHWMFXOO-MFWMSMGNSA-N
XLogP4.45
TPSA145.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.45
H-Bond Donors ≤ 53
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'}

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Related Compounds

[3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 158660989
[1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium
CID 143076958
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
(2-methylfuran-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 801097
[2-(2-methylanilino)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174558
(2-hydroxy-3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 43824625
[2-(2,6-dimethylanilino)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174568
(2-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 885844
1-N'-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2-N'-[(1R)-1-(4-methylfuran-2-yl)propyl]ethanediimidamide
CID 143077108
[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18104774
N-propan-2-yl-2-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 7974875
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 55331030

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2O)C(C)C)oc1C.
What is the InChIKey of [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?
The InChIKey is JAEBDZUHWMFXOO-MFWMSMGNSA-N. The full InChI is InChI=1S/C28H33N7O4S/c1-17(2)24(22-16-18(3)19(4)39-22)31-27-26(32-40(38)33-27)30-21-9-7-8-20(25(21)36)28(37)35-14-12-34(13-15-35)23-10-5-6-11-29-23/h5-11,16-17,24,36H,12-15H2,1-4H3,(H,30,32)(H,31,33)/t24-,40?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 563.68 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 173478973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).