2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide

C22H25N3O4S — CID 110212047

IUPAC2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
SMILESCc1ccc2c(c1)C(=O)NC1(CCC(=O)N(CC(=O)NC(C)c3cccs3)CC1)O2
InChIInChI=1S/C22H25N3O4S/c1-14-5-6-17-16(12-14)21(28)24-22(29-17)8-7-20(27)25(10-9-22)13-19(26)23-15(2)18-4-3-11-30-18/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyVJYSNHLTFMZQPF-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.76
Rot. Bonds4

About 2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide

2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide (PubChem CID 110212047) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
PubChem CID110212047
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
SMILESCc1ccc2c(c1)C(=O)NC1(CCC(=O)N(CC(=O)NC(C)c3cccs3)CC1)O2
InChIInChI=1S/C22H25N3O4S/c1-14-5-6-17-16(12-14)21(28)24-22(29-17)8-7-20(27)25(10-9-22)13-19(26)23-15(2)18-4-3-11-30-18/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyVJYSNHLTFMZQPF-UHFFFAOYSA-N
XLogP2.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide (CID 110212047) is 2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide is Cc1ccc2c(c1)C(=O)NC1(CCC(=O)N(CC(=O)NC(C)c3cccs3)CC1)O2.
What is the InChIKey of 2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The InChIKey is VJYSNHLTFMZQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14-5-6-17-16(12-14)21(28)24-22(29-17)8-7-20(27)25(10-9-22)13-19(26)23-15(2)18-4-3-11-30-18/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of 2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide?
2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide has a molecular weight of 427.53 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 110212047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).