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

C17H22N4O3S2 — CID 2998079

IUPAC1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cccc(Nc2nnc(SCC(=O)N3CC(C)OC(C)C3)s2)c1
InChIInChI=1S/C17H22N4O3S2/c1-11-8-21(9-12(2)24-11)15(22)10-25-17-20-19-16(26-17)18-13-5-4-6-14(7-13)23-3/h4-7,11-12H,8-10H2,1-3H3,(H,18,19)
InChIKeySCFMMLAMUJUTDB-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.02
Rot. Bonds6

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

1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2998079) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2998079
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cccc(Nc2nnc(SCC(=O)N3CC(C)OC(C)C3)s2)c1
InChIInChI=1S/C17H22N4O3S2/c1-11-8-21(9-12(2)24-11)15(22)10-25-17-20-19-16(26-17)18-13-5-4-6-14(7-13)23-3/h4-7,11-12H,8-10H2,1-3H3,(H,18,19)
InChIKeySCFMMLAMUJUTDB-UHFFFAOYSA-N
XLogP3.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2998079) is 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1cccc(Nc2nnc(SCC(=O)N3CC(C)OC(C)C3)s2)c1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is SCFMMLAMUJUTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-11-8-21(9-12(2)24-11)15(22)10-25-17-20-19-16(26-17)18-13-5-4-6-14(7-13)23-3/h4-7,11-12H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2998079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).