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

C27H39F3N6O4S — CID 173488736

IUPAC3-[[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
SMILESCN(C)CCCCC1=COC([C@H](/N=c2\[nH][s+]([O-])nc2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)C(C)(C)C)C1
InChIInChI=1S/C27H39F3N6O4S/c1-26(2,3)22(19-14-16(15-40-19)10-8-9-13-35(4)5)32-24-23(33-41(39)34-24)31-18-12-11-17(27(28,29)30)20(21(18)37)25(38)36(6)7/h11-12,15,19,22,37H,8-10,13-14H2,1-7H3,(H,31,33)(H,32,34)/t19?,22-,41?/m0/s1
InChIKeyONCKSNYLKOFAJK-JEZMQUJNSA-N
MW600.71 g/mol
LogP5.03
Rot. Bonds10

About 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

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 (PubChem CID 173488736) has the molecular formula C27H39F3N6O4S and a molecular weight of 600.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID173488736
Molecular FormulaC27H39F3N6O4S
Molecular Weight600.71 g/mol
Exact Mass600.27
IUPAC Name3-[[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
SMILESCN(C)CCCCC1=COC([C@H](/N=c2\[nH][s+]([O-])nc2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)C(C)(C)C)C1
InChIInChI=1S/C27H39F3N6O4S/c1-26(2,3)22(19-14-16(15-40-19)10-8-9-13-35(4)5)32-24-23(33-41(39)34-24)31-18-12-11-17(27(28,29)30)20(21(18)37)25(38)36(6)7/h11-12,15,19,22,37H,8-10,13-14H2,1-7H3,(H,31,33)(H,32,34)/t19?,22-,41?/m0/s1
InChIKeyONCKSNYLKOFAJK-JEZMQUJNSA-N
XLogP5.03
TPSA129.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCCCC1=COC([C@H](/N=c2\[nH][s+]([O-])nc2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)C(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is ONCKSNYLKOFAJK-JEZMQUJNSA-N. The full InChI is InChI=1S/C27H39F3N6O4S/c1-26(2,3)22(19-14-16(15-40-19)10-8-9-13-35(4)5)32-24-23(33-41(39)34-24)31-18-12-11-17(27(28,29)30)20(21(18)37)25(38)36(6)7/h11-12,15,19,22,37H,8-10,13-14H2,1-7H3,(H,31,33)(H,32,34)/t19?,22-,41?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 600.71 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173488736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).