(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C20H20N4O2S2 — CID 2675955

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1cccc(Nc2nnc(S[C@@H](C)C(=O)N3CCc4ccccc43)s2)c1
InChIInChI=1S/C20H20N4O2S2/c1-13(18(25)24-11-10-14-6-3-4-9-17(14)24)27-20-23-22-19(28-20)21-15-7-5-8-16(12-15)26-2/h3-9,12-13H,10-11H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyIHDSVMZOMNSQIE-ZDUSSCGKSA-N
MW412.54 g/mol
LogP4.36
Rot. Bonds6

About (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 2675955) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID2675955
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1cccc(Nc2nnc(S[C@@H](C)C(=O)N3CCc4ccccc43)s2)c1
InChIInChI=1S/C20H20N4O2S2/c1-13(18(25)24-11-10-14-6-3-4-9-17(14)24)27-20-23-22-19(28-20)21-15-7-5-8-16(12-15)26-2/h3-9,12-13H,10-11H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyIHDSVMZOMNSQIE-ZDUSSCGKSA-N
XLogP4.36
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 42901832
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754274
1-(2,3-dihydroindol-1-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 51210004
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819311
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236234
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 55424043
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 29248826
N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42981138
(2R)-1-(4-ethoxyphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7274817
1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 5030734
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8869369

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 2675955) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is COc1cccc(Nc2nnc(S[C@@H](C)C(=O)N3CCc4ccccc43)s2)c1.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is IHDSVMZOMNSQIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-13(18(25)24-11-10-14-6-3-4-9-17(14)24)27-20-23-22-19(28-20)21-15-7-5-8-16(12-15)26-2/h3-9,12-13H,10-11H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 412.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 2675955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).