(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol

C16H20N2O2S — CID 91778652

IUPAC(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol
SMILESCCO[C@H]1CN(Cc2nc(-c3ccccc3)cs2)C[C@@H]1O
InChIInChI=1S/C16H20N2O2S/c1-2-20-15-9-18(8-14(15)19)10-16-17-13(11-21-16)12-6-4-3-5-7-12/h3-7,11,14-15,19H,2,8-10H2,1H3/t14-,15-/m0/s1
InChIKeyFBBKKTMQTAIFSX-GJZGRUSLSA-N
MW304.41 g/mol
LogP2.39
Rot. Bonds5

About (3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol

(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol (PubChem CID 91778652) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is (3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol
PubChem CID91778652
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol
SMILESCCO[C@H]1CN(Cc2nc(-c3ccccc3)cs2)C[C@@H]1O
InChIInChI=1S/C16H20N2O2S/c1-2-20-15-9-18(8-14(15)19)10-16-17-13(11-21-16)12-6-4-3-5-7-12/h3-7,11,14-15,19H,2,8-10H2,1H3/t14-,15-/m0/s1
InChIKeyFBBKKTMQTAIFSX-GJZGRUSLSA-N
XLogP2.39
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
CID 70718779
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
CID 158416700
(3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045436
2-[(2R)-1-(3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 93233357
(3S,4S)-1-(2,2-diphenylethyl)-4-ethoxypyrrolidin-3-ol
CID 91782019
2-[(4,4-difluoropiperidin-1-yl)methyl]-4-phenyl-1,3-thiazole
CID 77095750
1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134700574
2-[(3S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]acetamide
CID 97160299
(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133133988
N-(2-ethoxyphenyl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780537
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
2-[[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 171690826

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol (CID 91778652) is (3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol is CCO[C@H]1CN(Cc2nc(-c3ccccc3)cs2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol?
The InChIKey is FBBKKTMQTAIFSX-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-20-15-9-18(8-14(15)19)10-16-17-13(11-21-16)12-6-4-3-5-7-12/h3-7,11,14-15,19H,2,8-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol?
(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol has a molecular weight of 304.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 91778652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).