3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C20H20F3N5O6S — CID 142883521

IUPAC3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=NS(=O)(=O)NC2N[C@@H](c2ccc3c(c2)OCO3)C(F)(F)F)c1O
InChIInChI=1S/C20H20F3N5O6S/c1-28(2)19(30)11-4-3-5-12(15(11)29)24-17-18(27-35(31,32)26-17)25-16(20(21,22)23)10-6-7-13-14(8-10)34-9-33-13/h3-8,16,18,25,27,29H,9H2,1-2H3,(H,24,26)/t16-,18?/m0/s1
InChIKeyNXYULXLMXZADEJ-ATNAJCNCSA-N
MW515.47 g/mol
LogP1.70
Rot. Bonds5

About 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142883521) has the molecular formula C20H20F3N5O6S and a molecular weight of 515.47 g/mol. Its IUPAC name is 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142883521
Molecular FormulaC20H20F3N5O6S
Molecular Weight515.47 g/mol
Exact Mass515.11
IUPAC Name3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=NS(=O)(=O)NC2N[C@@H](c2ccc3c(c2)OCO3)C(F)(F)F)c1O
InChIInChI=1S/C20H20F3N5O6S/c1-28(2)19(30)11-4-3-5-12(15(11)29)24-17-18(27-35(31,32)26-17)25-16(20(21,22)23)10-6-7-13-14(8-10)34-9-33-13/h3-8,16,18,25,27,29H,9H2,1-2H3,(H,24,26)/t16-,18?/m0/s1
InChIKeyNXYULXLMXZADEJ-ATNAJCNCSA-N
XLogP1.70
TPSA141.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142883521) is 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)NC2N[C@@H](c2ccc3c(c2)OCO3)C(F)(F)F)c1O.
What is the InChIKey of 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is NXYULXLMXZADEJ-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H20F3N5O6S/c1-28(2)19(30)11-4-3-5-12(15(11)29)24-17-18(27-35(31,32)26-17)25-16(20(21,22)23)10-6-7-13-14(8-10)34-9-33-13/h3-8,16,18,25,27,29H,9H2,1-2H3,(H,24,26)/t16-,18?/m0/s1.
What are the key properties of 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 515.47 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142883521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).