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

C19H26N4O2S2 — CID 4281600

IUPAC1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC1CN(C(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)CC(C)O1
InChIInChI=1S/C19H26N4O2S2/c1-12(2)15-5-7-16(8-6-15)20-18-21-22-19(27-18)26-11-17(24)23-9-13(3)25-14(4)10-23/h5-8,12-14H,9-11H2,1-4H3,(H,20,21)
InChIKeyUXPUUXRAYRJCCJ-UHFFFAOYSA-N
MW406.58 g/mol
LogP4.13
Rot. Bonds6

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

1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4281600) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID4281600
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC1CN(C(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)CC(C)O1
InChIInChI=1S/C19H26N4O2S2/c1-12(2)15-5-7-16(8-6-15)20-18-21-22-19(27-18)26-11-17(24)23-9-13(3)25-14(4)10-23/h5-8,12-14H,9-11H2,1-4H3,(H,20,21)
InChIKeyUXPUUXRAYRJCCJ-UHFFFAOYSA-N
XLogP4.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.13
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
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8675483
1-(2-methylpiperidin-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17390978
N,N-dimethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911338
2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30009960
1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754356
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
1-(2,3-dihydroindol-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754439
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 40625942
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2588039
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23855952

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4281600) is 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC1CN(C(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)CC(C)O1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is UXPUUXRAYRJCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-12(2)15-5-7-16(8-6-15)20-18-21-22-19(27-18)26-11-17(24)23-9-13(3)25-14(4)10-23/h5-8,12-14H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 406.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4281600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).