2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C29H32N4O7S — CID 22276651

IUPAC2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(CC1(c2ccc(Oc3ccccc3)cc2)CCN(C(=O)c2cnccn2)CCS1(=O)=O)NOC1CCCCO1
InChIInChI=1S/C29H32N4O7S/c34-26(32-40-27-8-4-5-18-38-27)20-29(22-9-11-24(12-10-22)39-23-6-2-1-3-7-23)13-16-33(17-19-41(29,36)37)28(35)25-21-30-14-15-31-25/h1-3,6-7,9-12,14-15,21,27H,4-5,8,13,16-20H2,(H,32,34)
InChIKeyHZFYCHCTOTUHOI-UHFFFAOYSA-N
MW580.66 g/mol
LogP3.39
Rot. Bonds8

About 2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 22276651) has the molecular formula C29H32N4O7S and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID22276651
Molecular FormulaC29H32N4O7S
Molecular Weight580.66 g/mol
Exact Mass580.20
IUPAC Name2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(CC1(c2ccc(Oc3ccccc3)cc2)CCN(C(=O)c2cnccn2)CCS1(=O)=O)NOC1CCCCO1
InChIInChI=1S/C29H32N4O7S/c34-26(32-40-27-8-4-5-18-38-27)20-29(22-9-11-24(12-10-22)39-23-6-2-1-3-7-23)13-16-33(17-19-41(29,36)37)28(35)25-21-30-14-15-31-25/h1-3,6-7,9-12,14-15,21,27H,4-5,8,13,16-20H2,(H,32,34)
InChIKeyHZFYCHCTOTUHOI-UHFFFAOYSA-N
XLogP3.39
TPSA137.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 22276651) is 2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is O=C(CC1(c2ccc(Oc3ccccc3)cc2)CCN(C(=O)c2cnccn2)CCS1(=O)=O)NOC1CCCCO1.
What is the InChIKey of 2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is HZFYCHCTOTUHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O7S/c34-26(32-40-27-8-4-5-18-38-27)20-29(22-9-11-24(12-10-22)39-23-6-2-1-3-7-23)13-16-33(17-19-41(29,36)37)28(35)25-21-30-14-15-31-25/h1-3,6-7,9-12,14-15,21,27H,4-5,8,13,16-20H2,(H,32,34).
What are the key properties of 2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 580.66 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 22276651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).