[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone

C13H22N4O2S — CID 56861480

IUPAC[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2csc(CN(C)C)n2)CC[C@H]1N
InChIInChI=1S/C13H22N4O2S/c1-16(2)7-12-15-10(8-20-12)13(18)17-5-4-9(14)11(6-17)19-3/h8-9,11H,4-7,14H2,1-3H3/t9-,11+/m1/s1
InChIKeyYXWRRHKWNOMNPC-KOLCDFICSA-N
MW298.41 g/mol
LogP0.39
Rot. Bonds4

About [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone

[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 56861480) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
PubChem CID56861480
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2csc(CN(C)C)n2)CC[C@H]1N
InChIInChI=1S/C13H22N4O2S/c1-16(2)7-12-15-10(8-20-12)13(18)17-5-4-9(14)11(6-17)19-3/h8-9,11H,4-7,14H2,1-3H3/t9-,11+/m1/s1
InChIKeyYXWRRHKWNOMNPC-KOLCDFICSA-N
XLogP0.39
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone (CID 56861480) is [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone is CO[C@H]1CN(C(=O)c2csc(CN(C)C)n2)CC[C@H]1N.
What is the InChIKey of [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is YXWRRHKWNOMNPC-KOLCDFICSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-16(2)7-12-15-10(8-20-12)13(18)17-5-4-9(14)11(6-17)19-3/h8-9,11H,4-7,14H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 298.41 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 56861480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).