N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C22H25N3O3S — CID 17494059

About N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 17494059) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
• PubChem CID: 17494059
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
• SMILES: CCN1CC(CN(C)C(=O)c2ccc3c(c2)NC(=O)CCS3)Oc2ccccc21
• InChI: InChI=1S/C22H25N3O3S/c1-3-25-14-16(28-19-7-5-4-6-18(19)25)13-24(2)22(27)15-8-9-20-17(12-15)23-21(26)10-11-29-20/h4-9,12,16H,3,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: XWTQPHXMXHRLSV-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?

The IUPAC name of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 17494059) is N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

What is the SMILES notation for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?

The canonical SMILES for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is CCN1CC(CN(C)C(=O)c2ccc3c(c2)NC(=O)CCS3)Oc2ccccc21.

What is the InChIKey of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?

The InChIKey is XWTQPHXMXHRLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-25-14-16(28-19-7-5-4-6-18(19)25)13-24(2)22(27)15-8-9-20-17(12-15)23-21(26)10-11-29-20/h4-9,12,16H,3,10-11,13-14H2,1-2H3,(H,23,26).

What are the key properties of N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 17494059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).