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

C24H30N4O2S — CID 127248998

IUPAC1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol
SMILESCCc1ncc(CN2CCCC(O)(c3nc(C)c(COc4ccccc4)s3)CC2)cn1
InChIInChI=1S/C24H30N4O2S/c1-3-22-25-14-19(15-26-22)16-28-12-7-10-24(29,11-13-28)23-27-18(2)21(31-23)17-30-20-8-5-4-6-9-20/h4-6,8-9,14-15,29H,3,7,10-13,16-17H2,1-2H3
InChIKeyQXEDFLUIZFAKHH-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.26
Rot. Bonds7

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

1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol (PubChem CID 127248998) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol.

Molecular Properties

Compound Name1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol
PubChem CID127248998
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol
SMILESCCc1ncc(CN2CCCC(O)(c3nc(C)c(COc4ccccc4)s3)CC2)cn1
InChIInChI=1S/C24H30N4O2S/c1-3-22-25-14-19(15-26-22)16-28-12-7-10-24(29,11-13-28)23-27-18(2)21(31-23)17-30-20-8-5-4-6-9-20/h4-6,8-9,14-15,29H,3,7,10-13,16-17H2,1-2H3
InChIKeyQXEDFLUIZFAKHH-UHFFFAOYSA-N
XLogP4.26
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol?
The IUPAC name of 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol (CID 127248998) is 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol.
What is the SMILES notation for 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol?
The canonical SMILES for 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol is CCc1ncc(CN2CCCC(O)(c3nc(C)c(COc4ccccc4)s3)CC2)cn1.
What is the InChIKey of 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol?
The InChIKey is QXEDFLUIZFAKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-22-25-14-19(15-26-22)16-28-12-7-10-24(29,11-13-28)23-27-18(2)21(31-23)17-30-20-8-5-4-6-9-20/h4-6,8-9,14-15,29H,3,7,10-13,16-17H2,1-2H3.
What are the key properties of 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol?
1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol has a molecular weight of 438.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-4-ol is sourced from PubChem (CID 127248998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).