4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol

C20H28N2O2S — CID 118740060

IUPAC4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(c2nc(C)c(COc3ccccc3)s2)CC1
InChIInChI=1S/C20H28N2O2S/c1-3-12-22-13-7-10-20(23,11-14-22)19-21-16(2)18(25-19)15-24-17-8-5-4-6-9-17/h4-6,8-9,23H,3,7,10-15H2,1-2H3
InChIKeyIUJBFXBXCAPILP-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.11
Rot. Bonds6

About 4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol

4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol (PubChem CID 118740060) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol
PubChem CID118740060
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(c2nc(C)c(COc3ccccc3)s2)CC1
InChIInChI=1S/C20H28N2O2S/c1-3-12-22-13-7-10-20(23,11-14-22)19-21-16(2)18(25-19)15-24-17-8-5-4-6-9-17/h4-6,8-9,23H,3,7,10-15H2,1-2H3
InChIKeyIUJBFXBXCAPILP-UHFFFAOYSA-N
XLogP4.11
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol?
The IUPAC name of 4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol (CID 118740060) is 4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol.
What is the SMILES notation for 4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol?
The canonical SMILES for 4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol is CCCN1CCCC(O)(c2nc(C)c(COc3ccccc3)s2)CC1.
What is the InChIKey of 4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol?
The InChIKey is IUJBFXBXCAPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-3-12-22-13-7-10-20(23,11-14-22)19-21-16(2)18(25-19)15-24-17-8-5-4-6-9-17/h4-6,8-9,23H,3,7,10-15H2,1-2H3.
What are the key properties of 4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol?
4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol has a molecular weight of 360.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-propylazepan-4-ol is sourced from PubChem (CID 118740060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).