(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C21H21N3O2S2 — CID 7857448

IUPAC(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)s1
InChIInChI=1S/C21H21N3O2S2/c1-13(19(25)16-11-10-14-6-5-7-15(14)12-16)27-21-24-23-20(28-21)22-17-8-3-4-9-18(17)26-2/h3-4,8-13H,5-7H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyMVXCPLPPSXXCHS-CYBMUJFWSA-N
MW411.55 g/mol
LogP5.14
Rot. Bonds7

About (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7857448) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7857448
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)s1
InChIInChI=1S/C21H21N3O2S2/c1-13(19(25)16-11-10-14-6-5-7-15(14)12-16)27-21-24-23-20(28-21)22-17-8-3-4-9-18(17)26-2/h3-4,8-13H,5-7H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyMVXCPLPPSXXCHS-CYBMUJFWSA-N
XLogP5.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41101473
(2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2611346
(2R)-N-(2-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9220790
(2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9220727
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46618501
(2R)-N-(3-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7857471
(2S)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221255
(2R)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221256
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7865199
(2R)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 31019494
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9263980
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9220836

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 7857448) is (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is COc1ccccc1Nc1nnc(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)s1.
What is the InChIKey of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is MVXCPLPPSXXCHS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-13(19(25)16-11-10-14-6-5-7-15(14)12-16)27-21-24-23-20(28-21)22-17-8-3-4-9-18(17)26-2/h3-4,8-13H,5-7H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 411.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7857448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).