2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide

C22H31N3O3S — CID 127248938

IUPAC2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide
SMILESCc1nc(C2(O)CCCN(CC(=O)N(C)C)CC2)sc1CCOc1ccccc1
InChIInChI=1S/C22H31N3O3S/c1-17-19(10-15-28-18-8-5-4-6-9-18)29-21(23-17)22(27)11-7-13-25(14-12-22)16-20(26)24(2)3/h4-6,8-9,27H,7,10-16H2,1-3H3
InChIKeyBYHFDDJTXCTVMG-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.83
Rot. Bonds7

About 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide

2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide (PubChem CID 127248938) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide
PubChem CID127248938
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide
SMILESCc1nc(C2(O)CCCN(CC(=O)N(C)C)CC2)sc1CCOc1ccccc1
InChIInChI=1S/C22H31N3O3S/c1-17-19(10-15-28-18-8-5-4-6-9-18)29-21(23-17)22(27)11-7-13-25(14-12-22)16-20(26)24(2)3/h4-6,8-9,27H,7,10-16H2,1-3H3
InChIKeyBYHFDDJTXCTVMG-UHFFFAOYSA-N
XLogP2.83
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

4-[5-[2-(3,4-Difluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
CID 66509673
4-[5-[(4-Methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
CID 66509683
4-[4-Methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol
CID 66509781
4-[5-[2-(4-Chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
CID 66509786
4-[5-[2-(2-Fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
CID 66509787
4-[5-[2-(4-Fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
CID 66509788
4-[5-[2-(4-Methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
CID 66509796
2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 70729434
4-[4-Methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol
CID 118740060
1-Ethyl-4-[5-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
CID 118740147
1-Ethyl-4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
CID 118740148
4-[5-[2-(2-Chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-ethylazepan-4-ol
CID 118740149

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide (CID 127248938) is 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide is Cc1nc(C2(O)CCCN(CC(=O)N(C)C)CC2)sc1CCOc1ccccc1.
What is the InChIKey of 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is BYHFDDJTXCTVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-17-19(10-15-28-18-8-5-4-6-9-18)29-21(23-17)22(27)11-7-13-25(14-12-22)16-20(26)24(2)3/h4-6,8-9,27H,7,10-16H2,1-3H3.
What are the key properties of 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide?
2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 417.58 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 127248938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).