2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide

C17H21FN4O2S — CID 51593288

IUPAC2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESC[C@H]1CN(CC(=O)Nc2nnc(Cc3cccc(F)c3)s2)C[C@H](C)O1
InChIInChI=1S/C17H21FN4O2S/c1-11-8-22(9-12(2)24-11)10-15(23)19-17-21-20-16(25-17)7-13-4-3-5-14(18)6-13/h3-6,11-12H,7-10H2,1-2H3,(H,19,21,23)/t11-,12-/m0/s1
InChIKeyMRLZZNRWWRLQTO-RYUDHWBXSA-N
MW364.45 g/mol
LogP2.32
Rot. Bonds5

About 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 51593288) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID51593288
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESC[C@H]1CN(CC(=O)Nc2nnc(Cc3cccc(F)c3)s2)C[C@H](C)O1
InChIInChI=1S/C17H21FN4O2S/c1-11-8-22(9-12(2)24-11)10-15(23)19-17-21-20-16(25-17)7-13-4-3-5-14(18)6-13/h3-6,11-12H,7-10H2,1-2H3,(H,19,21,23)/t11-,12-/m0/s1
InChIKeyMRLZZNRWWRLQTO-RYUDHWBXSA-N
XLogP2.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 51593288) is 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is C[C@H]1CN(CC(=O)Nc2nnc(Cc3cccc(F)c3)s2)C[C@H](C)O1.
What is the InChIKey of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MRLZZNRWWRLQTO-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-11-8-22(9-12(2)24-11)10-15(23)19-17-21-20-16(25-17)7-13-4-3-5-14(18)6-13/h3-6,11-12H,7-10H2,1-2H3,(H,19,21,23)/t11-,12-/m0/s1.
What are the key properties of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 364.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 51593288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).