(2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide

C21H22N4O4S2 — CID 129419496

IUPAC(2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
SMILESCc1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1nnc(NC(=O)[C@H](C)Oc2ccccc2)s1
InChIInChI=1S/C21H22N4O4S2/c1-13-9-10-18-16(11-13)12-14(2)25(18)31(27,28)21-24-23-20(30-21)22-19(26)15(3)29-17-7-5-4-6-8-17/h4-11,14-15H,12H2,1-3H3,(H,22,23,26)/t14-,15+/m1/s1
InChIKeyQXFYVOLWYLTGDZ-CABCVRRESA-N
MW458.57 g/mol
LogP3.39
Rot. Bonds6

About (2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide

(2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide (PubChem CID 129419496) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
PubChem CID129419496
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name(2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
SMILESCc1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1nnc(NC(=O)[C@H](C)Oc2ccccc2)s1
InChIInChI=1S/C21H22N4O4S2/c1-13-9-10-18-16(11-13)12-14(2)25(18)31(27,28)21-24-23-20(30-21)22-19(26)15(3)29-17-7-5-4-6-8-17/h4-11,14-15H,12H2,1-3H3,(H,22,23,26)/t14-,15+/m1/s1
InChIKeyQXFYVOLWYLTGDZ-CABCVRRESA-N
XLogP3.39
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51427140
N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 51435980
3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 51427145
2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100719590
2-chloro-N-[5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517629
(2R)-N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 51460571
3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51607003
(2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 51460579
(2R)-N-[5-[ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 51435967
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 8800594
(2S)-2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 795494

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The IUPAC name of (2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide (CID 129419496) is (2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide.
What is the SMILES notation for (2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The canonical SMILES for (2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide is Cc1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1nnc(NC(=O)[C@H](C)Oc2ccccc2)s1.
What is the InChIKey of (2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The InChIKey is QXFYVOLWYLTGDZ-CABCVRRESA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-13-9-10-18-16(11-13)12-14(2)25(18)31(27,28)21-24-23-20(30-21)22-19(26)15(3)29-17-7-5-4-6-8-17/h4-11,14-15H,12H2,1-3H3,(H,22,23,26)/t14-,15+/m1/s1.
What are the key properties of (2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
(2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide has a molecular weight of 458.57 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide is sourced from PubChem (CID 129419496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).