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

C18H25N3OS — CID 70718779

IUPAC[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN(C)C[C@@H]1CN(Cc2nc(-c3ccccc3)cs2)C[C@@H]1CO
InChIInChI=1S/C18H25N3OS/c1-20(2)8-15-9-21(10-16(15)12-22)11-18-19-17(13-23-18)14-6-4-3-5-7-14/h3-7,13,15-16,22H,8-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyVFVJAKUWCHEQTC-HZPDHXFCSA-N
MW331.48 g/mol
LogP2.41
Rot. Bonds6

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

[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70718779) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID70718779
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN(C)C[C@@H]1CN(Cc2nc(-c3ccccc3)cs2)C[C@@H]1CO
InChIInChI=1S/C18H25N3OS/c1-20(2)8-15-9-21(10-16(15)12-22)11-18-19-17(13-23-18)14-6-4-3-5-7-14/h3-7,13,15-16,22H,8-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyVFVJAKUWCHEQTC-HZPDHXFCSA-N
XLogP2.41
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol with MolForge

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Related Compounds

(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol
CID 91778652
(3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045436
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 70704457
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
CID 158416700
1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134700574
2-[(2R)-1-(3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 93233357
2-[(4,4-difluoropiperidin-1-yl)methyl]-4-phenyl-1,3-thiazole
CID 77095750
N',N'-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
CID 62899204
1-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-ol
CID 79820116
2-[(3S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]acetamide
CID 97160299
[2-[(4-phenyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]methanol
CID 103684804
2-[(2R)-1-[(5-methylfuran-2-yl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 98591047

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol (CID 70718779) is [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol is CN(C)C[C@@H]1CN(Cc2nc(-c3ccccc3)cs2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is VFVJAKUWCHEQTC-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-20(2)8-15-9-21(10-16(15)12-22)11-18-19-17(13-23-18)14-6-4-3-5-7-14/h3-7,13,15-16,22H,8-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 331.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70718779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).