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

C22H26N4O4S — CID 127248944

IUPAC[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
SMILESCc1nonc1C(=O)N1CCCC(O)(c2nc(C)c(CCOc3ccccc3)s2)CC1
InChIInChI=1S/C22H26N4O4S/c1-15-18(9-14-29-17-7-4-3-5-8-17)31-21(23-15)22(28)10-6-12-26(13-11-22)20(27)19-16(2)24-30-25-19/h3-5,7-8,28H,6,9-14H2,1-2H3
InChIKeyMZTKXQLMVLOATR-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.28
Rot. Bonds6

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

[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone (PubChem CID 127248944) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is [4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
PubChem CID127248944
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
SMILESCc1nonc1C(=O)N1CCCC(O)(c2nc(C)c(CCOc3ccccc3)s2)CC1
InChIInChI=1S/C22H26N4O4S/c1-15-18(9-14-29-17-7-4-3-5-8-17)31-21(23-15)22(28)10-6-12-26(13-11-22)20(27)19-16(2)24-30-25-19/h3-5,7-8,28H,6,9-14H2,1-2H3
InChIKeyMZTKXQLMVLOATR-UHFFFAOYSA-N
XLogP3.28
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(4S)-4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124371165
[(4R)-4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124371166
[(4R)-4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 124371197
[(4S)-4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 124371198
[(4R)-4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 124371245
[(4S)-4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 124371246
1-[2-[(4R)-4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 124371247
1-[2-[(4S)-4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 124371248
(2,4-dimethyl-1,3-oxazol-5-yl)-[(4S)-4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]methanone
CID 124371249
(2,4-dimethyl-1,3-oxazol-5-yl)-[(4R)-4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]methanone
CID 124371250
[(4R)-4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 124371915
[(4S)-4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 124371916

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The IUPAC name of [4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone (CID 127248944) is [4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The canonical SMILES for [4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone is Cc1nonc1C(=O)N1CCCC(O)(c2nc(C)c(CCOc3ccccc3)s2)CC1.
What is the InChIKey of [4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The InChIKey is MZTKXQLMVLOATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-15-18(9-14-29-17-7-4-3-5-8-17)31-21(23-15)22(28)10-6-12-26(13-11-22)20(27)19-16(2)24-30-25-19/h3-5,7-8,28H,6,9-14H2,1-2H3.
What are the key properties of [4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone has a molecular weight of 442.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone is sourced from PubChem (CID 127248944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).