2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C21H29N3O2S — CID 119123813

IUPAC2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)c1csc(CNCc2ccccc2OCC(=O)N2CCCC2)n1
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)18-15-27-19(23-18)13-22-12-16-8-4-5-9-17(16)26-14-20(25)24-10-6-7-11-24/h4-5,8-9,15,22H,6-7,10-14H2,1-3H3
InChIKeyDXSBNMSODJVFAU-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.73
Rot. Bonds7

About 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 119123813) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID119123813
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)c1csc(CNCc2ccccc2OCC(=O)N2CCCC2)n1
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)18-15-27-19(23-18)13-22-12-16-8-4-5-9-17(16)26-14-20(25)24-10-6-7-11-24/h4-5,8-9,15,22H,6-7,10-14H2,1-3H3
InChIKeyDXSBNMSODJVFAU-UHFFFAOYSA-N
XLogP3.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[2-[(2-ethylbutylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119124991
2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119125956
2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 111469398
2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109310
2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 38068271
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109358
2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 32663181
1-(4-methylpiperidin-1-yl)-2-[2-[[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]ethanone
CID 131906085
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
1-morpholin-4-yl-2-[2-(propylaminomethyl)phenoxy]ethanone
CID 43277297
2-[2-(2-amino-1,3-thiazol-4-yl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28857676

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 119123813) is 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is CC(C)(C)c1csc(CNCc2ccccc2OCC(=O)N2CCCC2)n1.
What is the InChIKey of 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is DXSBNMSODJVFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-21(2,3)18-15-27-19(23-18)13-22-12-16-8-4-5-9-17(16)26-14-20(25)24-10-6-7-11-24/h4-5,8-9,15,22H,6-7,10-14H2,1-3H3.
What are the key properties of 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 387.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 119123813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).