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

C16H20N4O3S2 — CID 100719590

IUPAC2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1
InChIInChI=1S/C16H20N4O3S2/c1-10-9-11-7-5-6-8-12(11)20(10)25(22,23)15-19-18-14(24-15)17-13(21)16(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,18,21)/t10-/m0/s1
InChIKeyCNCDJBOFKQCZSE-JTQLQIEISA-N
MW380.50 g/mol
LogP2.66
Rot. Bonds3

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

2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100719590) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100719590
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1
InChIInChI=1S/C16H20N4O3S2/c1-10-9-11-7-5-6-8-12(11)20(10)25(22,23)15-19-18-14(24-15)17-13(21)16(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,18,21)/t10-/m0/s1
InChIKeyCNCDJBOFKQCZSE-JTQLQIEISA-N
XLogP2.66
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-N-[5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517629
3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 51427145
4-chloro-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51606991
3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51427140
3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51607003
N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 51435980
(2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 129419496
N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 56920904
7-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 52528131
3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 167757923
2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133235445
[2-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]hydrazine
CID 43454884

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 100719590) is 2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide is C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1.
What is the InChIKey of 2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is CNCDJBOFKQCZSE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-10-9-11-7-5-6-8-12(11)20(10)25(22,23)15-19-18-14(24-15)17-13(21)16(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,18,21)/t10-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 380.50 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100719590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).