3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H18N4O3S2 — CID 51427140

IUPAC3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3c4ccccc4C[C@H]3C)s2)c1
InChIInChI=1S/C19H18N4O3S2/c1-12-6-5-8-15(10-12)17(24)20-18-21-22-19(27-18)28(25,26)23-13(2)11-14-7-3-4-9-16(14)23/h3-10,13H,11H2,1-2H3,(H,20,21,24)/t13-/m1/s1
InChIKeyBWMDYHNBDOCHBO-CYBMUJFWSA-N
MW414.51 g/mol
LogP3.24
Rot. Bonds4

About 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide

3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 51427140) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID51427140
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3c4ccccc4C[C@H]3C)s2)c1
InChIInChI=1S/C19H18N4O3S2/c1-12-6-5-8-15(10-12)17(24)20-18-21-22-19(27-18)28(25,26)23-13(2)11-14-7-3-4-9-16(14)23/h3-10,13H,11H2,1-2H3,(H,20,21,24)/t13-/m1/s1
InChIKeyBWMDYHNBDOCHBO-CYBMUJFWSA-N
XLogP3.24
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.24
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

3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51607003
4-chloro-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51606991
2-chloro-N-[5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517629
2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100719590
3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 51427145
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
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 4524824
3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide
CID 2378618
N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100703343
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 112793373
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 51427140) is 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3c4ccccc4C[C@H]3C)s2)c1.
What is the InChIKey of 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BWMDYHNBDOCHBO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-12-6-5-8-15(10-12)17(24)20-18-21-22-19(27-18)28(25,26)23-13(2)11-14-7-3-4-9-16(14)23/h3-10,13H,11H2,1-2H3,(H,20,21,24)/t13-/m1/s1.
What are the key properties of 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 414.51 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 51427140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).