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

C26H31F3N6O4S — CID 173479402

IUPAC2-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
SMILESC=C(C)[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C2CCN(C)CC2)c1O)c1ccc(C)o1
InChIInChI=1S/C26H31F3N6O4S/c1-14(2)21(19-9-6-15(3)39-19)31-24-23(32-40(38)33-24)30-18-8-7-17(26(27,28)29)20(22(18)36)25(37)35(5)16-10-12-34(4)13-11-16/h6-9,16,21,36H,1,10-13H2,2-5H3,(H,30,32)(H,31,33)/t21-,40?/m1/s1
InChIKeyCEGKQUHYRNGNEV-UKOKLZMDSA-N
MW580.63 g/mol
LogP4.89
Rot. Bonds7

About 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

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 (PubChem CID 173479402) has the molecular formula C26H31F3N6O4S and a molecular weight of 580.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID173479402
Molecular FormulaC26H31F3N6O4S
Molecular Weight580.63 g/mol
Exact Mass580.21
IUPAC Name2-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
SMILESC=C(C)[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C2CCN(C)CC2)c1O)c1ccc(C)o1
InChIInChI=1S/C26H31F3N6O4S/c1-14(2)21(19-9-6-15(3)39-19)31-24-23(32-40(38)33-24)30-18-8-7-17(26(27,28)29)20(22(18)36)25(37)35(5)16-10-12-34(4)13-11-16/h6-9,16,21,36H,1,10-13H2,2-5H3,(H,30,32)(H,31,33)/t21-,40?/m1/s1
InChIKeyCEGKQUHYRNGNEV-UKOKLZMDSA-N
XLogP4.89
TPSA133.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(1R)-1-[4-[4-(dimethylamino)butyl]-2,3-dihydrofuran-2-yl]-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
CID 173488736
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
3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
CID 136651549
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-[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
(E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid
CID 147335893
5-bromo-N-methyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 60636372
4-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide
CID 58597669
2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide
CID 142883420
N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173488821
N-methyl-N-(1-methylpiperidin-4-yl)-1H-imidazole-5-carboxamide
CID 110475288
3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile
CID 173490675

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C2CCN(C)CC2)c1O)c1ccc(C)o1.
What is the InChIKey of 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?
The InChIKey is CEGKQUHYRNGNEV-UKOKLZMDSA-N. The full InChI is InChI=1S/C26H31F3N6O4S/c1-14(2)21(19-9-6-15(3)39-19)31-24-23(32-40(38)33-24)30-18-8-7-17(26(27,28)29)20(22(18)36)25(37)35(5)16-10-12-34(4)13-11-16/h6-9,16,21,36H,1,10-13H2,2-5H3,(H,30,32)(H,31,33)/t21-,40?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 580.63 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173479402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).