2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

C23H27N3O4S — CID 110213074

IUPAC2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(C)C(=O)CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2
InChIInChI=1S/C23H27N3O4S/c1-16-8-12-31-19(16)13-25(2)21(28)14-26-11-10-23(9-7-20(26)27)15-24-22(29)17-5-3-4-6-18(17)30-23/h3-6,8,12H,7,9-11,13-15H2,1-2H3,(H,24,29)
InChIKeyGNYJCGZSMTVBHH-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.59
Rot. Bonds4

About 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 110213074) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID110213074
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(C)C(=O)CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2
InChIInChI=1S/C23H27N3O4S/c1-16-8-12-31-19(16)13-25(2)21(28)14-26-11-10-23(9-7-20(26)27)15-24-22(29)17-5-3-4-6-18(17)30-23/h3-6,8,12H,7,9-11,13-15H2,1-2H3,(H,24,29)
InChIKeyGNYJCGZSMTVBHH-UHFFFAOYSA-N
XLogP2.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 110213074) is 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(C)C(=O)CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2.
What is the InChIKey of 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is GNYJCGZSMTVBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16-8-12-31-19(16)13-25(2)21(28)14-26-11-10-23(9-7-20(26)27)15-24-22(29)17-5-3-4-6-18(17)30-23/h3-6,8,12H,7,9-11,13-15H2,1-2H3,(H,24,29).
What are the key properties of 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 441.55 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 110213074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).