[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol

C15H28N4O2S — CID 86283342

IUPAC[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol
SMILESCN(C)CCN(C)C[C@@H]1CN(c2nc(CO)cs2)C[C@@H]1CO
InChIInChI=1S/C15H28N4O2S/c1-17(2)4-5-18(3)6-12-7-19(8-13(12)9-20)15-16-14(10-21)11-22-15/h11-13,20-21H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyYECQHKNMMDBFKR-CHWSQXEVSA-N
MW328.48 g/mol
LogP0.17
Rot. Bonds8

About [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol

[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol (PubChem CID 86283342) has the molecular formula C15H28N4O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol
PubChem CID86283342
Molecular FormulaC15H28N4O2S
Molecular Weight328.48 g/mol
Exact Mass328.19
IUPAC Name[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol
SMILESCN(C)CCN(C)C[C@@H]1CN(c2nc(CO)cs2)C[C@@H]1CO
InChIInChI=1S/C15H28N4O2S/c1-17(2)4-5-18(3)6-12-7-19(8-13(12)9-20)15-16-14(10-21)11-22-15/h11-13,20-21H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyYECQHKNMMDBFKR-CHWSQXEVSA-N
XLogP0.17
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol (CID 86283342) is [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol is CN(C)CCN(C)C[C@@H]1CN(c2nc(CO)cs2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol?
The InChIKey is YECQHKNMMDBFKR-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H28N4O2S/c1-17(2)4-5-18(3)6-12-7-19(8-13(12)9-20)15-16-14(10-21)11-22-15/h11-13,20-21H,4-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol has a molecular weight of 328.48 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 86283342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).