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

C20H20N4OS2 — CID 7754274

IUPAC(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCc1ccc(Nc2nnc(S[C@H](C)C(=O)N3CCc4ccccc43)s2)cc1
InChIInChI=1S/C20H20N4OS2/c1-13-7-9-16(10-8-13)21-19-22-23-20(27-19)26-14(2)18(25)24-12-11-15-5-3-4-6-17(15)24/h3-10,14H,11-12H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyCZAJKYLMEOLAOU-CQSZACIVSA-N
MW396.54 g/mol
LogP4.66
Rot. Bonds5

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

(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7754274) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7754274
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCc1ccc(Nc2nnc(S[C@H](C)C(=O)N3CCc4ccccc43)s2)cc1
InChIInChI=1S/C20H20N4OS2/c1-13-7-9-16(10-8-13)21-19-22-23-20(27-19)26-14(2)18(25)24-12-11-15-5-3-4-6-17(15)24/h3-10,14H,11-12H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyCZAJKYLMEOLAOU-CQSZACIVSA-N
XLogP4.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 2675955
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
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 29248826
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2366812
1-(2,3-dihydroindol-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754439
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 11914800
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8873982
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
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N-cyclopropyl-N-[5-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
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CID 4603468

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 7754274) is (2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is Cc1ccc(Nc2nnc(S[C@H](C)C(=O)N3CCc4ccccc43)s2)cc1.
What is the InChIKey of (2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is CZAJKYLMEOLAOU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-13-7-9-16(10-8-13)21-19-22-23-20(27-19)26-14(2)18(25)24-12-11-15-5-3-4-6-17(15)24/h3-10,14H,11-12H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 396.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7754274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).