2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide

C20H28N4O3S — CID 155991910

IUPAC2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)c1nnc(NC(=O)CN2CCCC(O)(COc3ccccc3)CC2)s1
InChIInChI=1S/C20H28N4O3S/c1-15(2)18-22-23-19(28-18)21-17(25)13-24-11-6-9-20(26,10-12-24)14-27-16-7-4-3-5-8-16/h3-5,7-8,15,26H,6,9-14H2,1-2H3,(H,21,23,25)
InChIKeyBOESDZNITYJVMD-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.90
Rot. Bonds7

About 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 155991910) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID155991910
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)c1nnc(NC(=O)CN2CCCC(O)(COc3ccccc3)CC2)s1
InChIInChI=1S/C20H28N4O3S/c1-15(2)18-22-23-19(28-18)21-17(25)13-24-11-6-9-20(26,10-12-24)14-27-16-7-4-3-5-8-16/h3-5,7-8,15,26H,6,9-14H2,1-2H3,(H,21,23,25)
InChIKeyBOESDZNITYJVMD-UHFFFAOYSA-N
XLogP2.90
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 155991910) is 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is CC(C)c1nnc(NC(=O)CN2CCCC(O)(COc3ccccc3)CC2)s1.
What is the InChIKey of 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BOESDZNITYJVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-15(2)18-22-23-19(28-18)21-17(25)13-24-11-6-9-20(26,10-12-24)14-27-16-7-4-3-5-8-16/h3-5,7-8,15,26H,6,9-14H2,1-2H3,(H,21,23,25).
What are the key properties of 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 404.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 155991910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).