[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C15H26N4O3S — CID 72941390

IUPAC[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCOCCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2snnc2C)C1
InChIInChI=1S/C15H26N4O3S/c1-11-14(23-17-16-11)15(21)19-8-12(6-13(9-19)10-20)7-18(2)4-5-22-3/h12-13,20H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeySKJFSFBVLGTVEE-CHWSQXEVSA-N
MW342.47 g/mol
LogP0.50
Rot. Bonds7

About [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 72941390) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID72941390
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCOCCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2snnc2C)C1
InChIInChI=1S/C15H26N4O3S/c1-11-14(23-17-16-11)15(21)19-8-12(6-13(9-19)10-20)7-18(2)4-5-22-3/h12-13,20H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeySKJFSFBVLGTVEE-CHWSQXEVSA-N
XLogP0.50
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 72941390) is [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is COCCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2snnc2C)C1.
What is the InChIKey of [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is SKJFSFBVLGTVEE-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-11-14(23-17-16-11)15(21)19-8-12(6-13(9-19)10-20)7-18(2)4-5-22-3/h12-13,20H,4-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 342.47 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 72941390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).