2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C16H19ClN4O2S2 — CID 8675483

IUPAC2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)CSc2nnc(Nc3cccc(Cl)c3)s2)C[C@H](C)O1
InChIInChI=1S/C16H19ClN4O2S2/c1-10-7-21(8-11(2)23-10)14(22)9-24-16-20-19-15(25-16)18-13-5-3-4-12(17)6-13/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)/t10-,11-/m0/s1
InChIKeyHPDKPLKMZLJPQL-QWRGUYRKSA-N
MW398.94 g/mol
LogP3.66
Rot. Bonds5

About 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 8675483) has the molecular formula C16H19ClN4O2S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID8675483
Molecular FormulaC16H19ClN4O2S2
Molecular Weight398.94 g/mol
Exact Mass398.06
IUPAC Name2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)CSc2nnc(Nc3cccc(Cl)c3)s2)C[C@H](C)O1
InChIInChI=1S/C16H19ClN4O2S2/c1-10-7-21(8-11(2)23-10)14(22)9-24-16-20-19-15(25-16)18-13-5-3-4-12(17)6-13/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)/t10-,11-/m0/s1
InChIKeyHPDKPLKMZLJPQL-QWRGUYRKSA-N
XLogP3.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 4300119
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4281600
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8675459
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46679652
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 8675544
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8675555
2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30009960
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2381977
1-tert-butyl-3-[5-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
CID 7385398
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8675438
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 40625942
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8675543

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 8675483) is 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@H]1CN(C(=O)CSc2nnc(Nc3cccc(Cl)c3)s2)C[C@H](C)O1.
What is the InChIKey of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is HPDKPLKMZLJPQL-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19ClN4O2S2/c1-10-7-21(8-11(2)23-10)14(22)9-24-16-20-19-15(25-16)18-13-5-3-4-12(17)6-13/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)/t10-,11-/m0/s1.
What are the key properties of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 398.94 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 8675483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).