(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide

C19H19N5O3S3 — CID 29406124

IUPAC(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H19N5O3S3/c1-12(17(25)20-13-7-6-8-14(11-13)30(26,27)23(2)3)28-18-21-22-19-24(18)15-9-4-5-10-16(15)29-19/h4-12H,1-3H3,(H,20,25)/t12-/m1/s1
InChIKeyHQENTQMEMBJGNK-GFCCVEGCSA-N
MW461.59 g/mol
LogP3.31
Rot. Bonds6

About (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide

(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (PubChem CID 29406124) has the molecular formula C19H19N5O3S3 and a molecular weight of 461.59 g/mol. Its IUPAC name is (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
PubChem CID29406124
Molecular FormulaC19H19N5O3S3
Molecular Weight461.59 g/mol
Exact Mass461.07
IUPAC Name(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H19N5O3S3/c1-12(17(25)20-13-7-6-8-14(11-13)30(26,27)23(2)3)28-18-21-22-19-24(18)15-9-4-5-10-16(15)29-19/h4-12H,1-3H3,(H,20,25)/t12-/m1/s1
InChIKeyHQENTQMEMBJGNK-GFCCVEGCSA-N
XLogP3.31
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 55418811
(2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide
CID 2446513
N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 51234800
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-pyridin-2-ylsulfanylpropanamide
CID 40792740
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(2-fluorophenyl)sulfanylpropanamide
CID 7964995
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
CID 2772437
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553941
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426414
ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55637777
(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 9046565
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 31281892
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 95568221

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (CID 29406124) is (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide is C[C@@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The InChIKey is HQENTQMEMBJGNK-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N5O3S3/c1-12(17(25)20-13-7-6-8-14(11-13)30(26,27)23(2)3)28-18-21-22-19-24(18)15-9-4-5-10-16(15)29-19/h4-12H,1-3H3,(H,20,25)/t12-/m1/s1.
What are the key properties of (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide has a molecular weight of 461.59 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide is sourced from PubChem (CID 29406124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).