2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C20H27N3O2S — CID 119125956

IUPAC2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1nc(C)c(CCNCc2ccccc2OCC(=O)N2CCCC2)s1
InChIInChI=1S/C20H27N3O2S/c1-15-19(26-16(2)22-15)9-10-21-13-17-7-3-4-8-18(17)25-14-20(24)23-11-5-6-12-23/h3-4,7-8,21H,5-6,9-14H2,1-2H3
InChIKeyKZVUGLKWXUPUCV-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.09
Rot. Bonds8

About 2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 119125956) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID119125956
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1nc(C)c(CCNCc2ccccc2OCC(=O)N2CCCC2)s1
InChIInChI=1S/C20H27N3O2S/c1-15-19(26-16(2)22-15)9-10-21-13-17-7-3-4-8-18(17)25-14-20(24)23-11-5-6-12-23/h3-4,7-8,21H,5-6,9-14H2,1-2H3
InChIKeyKZVUGLKWXUPUCV-UHFFFAOYSA-N
XLogP3.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109358
2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109310
2-[2-[(2-ethylbutylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119124991
2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119123813
2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 38068271
1-morpholin-4-yl-2-[2-(propylaminomethyl)phenoxy]ethanone
CID 43277297
2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 111469398
2-[2-(2-aminoethyl)phenoxy]-1-piperidin-1-ylethanone
CID 54931191
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 107695945
2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 32663181
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 64539293
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 119125956) is 2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is Cc1nc(C)c(CCNCc2ccccc2OCC(=O)N2CCCC2)s1.
What is the InChIKey of 2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is KZVUGLKWXUPUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15-19(26-16(2)22-15)9-10-21-13-17-7-3-4-8-18(17)25-14-20(24)23-11-5-6-12-23/h3-4,7-8,21H,5-6,9-14H2,1-2H3.
What are the key properties of 2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 373.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 119125956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).