[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone

C16H25N3O2S — CID 72838482

IUPAC[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2csc(CN(C)C)n2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C16H25N3O2S/c1-11-7-19(10-16(11,21)12-5-4-6-12)15(20)13-9-22-14(17-13)8-18(2)3/h9,11-12,21H,4-8,10H2,1-3H3/t11-,16+/m1/s1
InChIKeyLPCBVOOHXIZDBG-BZNIZROVSA-N
MW323.46 g/mol
LogP1.83
Rot. Bonds4

About [(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone

[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 72838482) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is [(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
PubChem CID72838482
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2csc(CN(C)C)n2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C16H25N3O2S/c1-11-7-19(10-16(11,21)12-5-4-6-12)15(20)13-9-22-14(17-13)8-18(2)3/h9,11-12,21H,4-8,10H2,1-3H3/t11-,16+/m1/s1
InChIKeyLPCBVOOHXIZDBG-BZNIZROVSA-N
XLogP1.83
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone (CID 72838482) is [(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone is C[C@@H]1CN(C(=O)c2csc(CN(C)C)n2)C[C@@]1(O)C1CCC1.
What is the InChIKey of [(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is LPCBVOOHXIZDBG-BZNIZROVSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-11-7-19(10-16(11,21)12-5-4-6-12)15(20)13-9-22-14(17-13)8-18(2)3/h9,11-12,21H,4-8,10H2,1-3H3/t11-,16+/m1/s1.
What are the key properties of [(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 323.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 72838482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).