4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol

C17H22N2OS — CID 139020668

IUPAC4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol
SMILESCc1ncsc1-c1ccc(CN2CC(O)C(C)(C)C2)cc1
InChIInChI=1S/C17H22N2OS/c1-12-16(21-11-18-12)14-6-4-13(5-7-14)8-19-9-15(20)17(2,3)10-19/h4-7,11,15,20H,8-10H2,1-3H3
InChIKeyXYWXVBFGHUVSJY-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.32
Rot. Bonds3

About 4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol

4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 139020668) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol
PubChem CID139020668
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol
SMILESCc1ncsc1-c1ccc(CN2CC(O)C(C)(C)C2)cc1
InChIInChI=1S/C17H22N2OS/c1-12-16(21-11-18-12)14-6-4-13(5-7-14)8-19-9-15(20)17(2,3)10-19/h4-7,11,15,20H,8-10H2,1-3H3
InChIKeyXYWXVBFGHUVSJY-UHFFFAOYSA-N
XLogP3.32
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
(4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 136583893
4-methyl-5-[4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3-thiazole
CID 136553474
[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;hydrochloride
CID 131801125
N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]ethanamine
CID 153380249
ethane;4-methyl-5-(4-methylphenyl)-1,3-thiazole
CID 156851577
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988
(2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 171702928
N,N-dimethyl-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 155154777
methyl 2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetate
CID 168910064
4-hydroxy-1-(1-methylcyclohexanecarbonyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 123787289

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol (CID 139020668) is 4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol is Cc1ncsc1-c1ccc(CN2CC(O)C(C)(C)C2)cc1.
What is the InChIKey of 4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is XYWXVBFGHUVSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12-16(21-11-18-12)14-6-4-13(5-7-14)8-19-9-15(20)17(2,3)10-19/h4-7,11,15,20H,8-10H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol?
4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 302.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 139020668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).