(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone

C17H20N2O2S — CID 95126201

IUPAC(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone
SMILESCCc1nc(C)c(C(=O)N2CC[C@](O)(c3ccccc3)C2)s1
InChIInChI=1S/C17H20N2O2S/c1-3-14-18-12(2)15(22-14)16(20)19-10-9-17(21,11-19)13-7-5-4-6-8-13/h4-8,21H,3,9-11H2,1-2H3/t17-/m1/s1
InChIKeyINQOUDHNXIWMBH-QGZVFWFLSA-N
MW316.43 g/mol
LogP2.75
Rot. Bonds3

About (2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone

(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 95126201) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone
PubChem CID95126201
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone
SMILESCCc1nc(C)c(C(=O)N2CC[C@](O)(c3ccccc3)C2)s1
InChIInChI=1S/C17H20N2O2S/c1-3-14-18-12(2)15(22-14)16(20)19-10-9-17(21,11-19)13-7-5-4-6-8-13/h4-8,21H,3,9-11H2,1-2H3/t17-/m1/s1
InChIKeyINQOUDHNXIWMBH-QGZVFWFLSA-N
XLogP2.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-ethyl-4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 120807368
ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 154734195
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-(2-phenylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)methanone
CID 176501187
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807964
(3R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695453
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]methanone
CID 125171269
4-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
CID 119250782
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 72844234
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 97150010
1-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 49377676
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]methanone
CID 155990994
1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 49327875

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of (2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone (CID 95126201) is (2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone is CCc1nc(C)c(C(=O)N2CC[C@](O)(c3ccccc3)C2)s1.
What is the InChIKey of (2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is INQOUDHNXIWMBH-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-3-14-18-12(2)15(22-14)16(20)19-10-9-17(21,11-19)13-7-5-4-6-8-13/h4-8,21H,3,9-11H2,1-2H3/t17-/m1/s1.
What are the key properties of (2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone?
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 316.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 95126201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).