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

C15H23N3O2S — CID 72912973

IUPAC[(3R,4R)-3-cyclopropyl-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)C1CC1
InChIInChI=1S/C15H23N3O2S/c1-10-6-18(9-15(10,20)11-4-5-11)14(19)12-8-21-13(16-12)7-17(2)3/h8,10-11,20H,4-7,9H2,1-3H3/t10-,15+/m1/s1
InChIKeyIELJVXQWHVSRBC-BMIGLBTASA-N
MW309.44 g/mol
LogP1.44
Rot. Bonds4

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

[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 72912973) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone
PubChem CID72912973
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name[(3R,4R)-3-cyclopropyl-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)C1CC1
InChIInChI=1S/C15H23N3O2S/c1-10-6-18(9-15(10,20)11-4-5-11)14(19)12-8-21-13(16-12)7-17(2)3/h8,10-11,20H,4-7,9H2,1-3H3/t10-,15+/m1/s1
InChIKeyIELJVXQWHVSRBC-BMIGLBTASA-N
XLogP1.44
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
CID 72888682
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
CID 133112216
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)methanone
CID 74237340
(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163310937
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 72908088
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135090246
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 96576627
[(2S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95728739
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532978
1,3-benzothiazol-6-yl-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
CID 70762472
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66379644

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone (CID 72912973) is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3R,4R)-3-cyclopropyl-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)C1CC1.
What is the InChIKey of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is IELJVXQWHVSRBC-BMIGLBTASA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10-6-18(9-15(10,20)11-4-5-11)14(19)12-8-21-13(16-12)7-17(2)3/h8,10-11,20H,4-7,9H2,1-3H3/t10-,15+/m1/s1.
What are the key properties of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone?
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 309.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 72912973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).