2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C18H19N3O2S — CID 14648638

IUPAC2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESNC(=O)CN1C(=O)C(N)C(Cc2ccccc2)Sc2ccccc21
InChIInChI=1S/C18H19N3O2S/c19-16(22)11-21-13-8-4-5-9-14(13)24-15(17(20)18(21)23)10-12-6-2-1-3-7-12/h1-9,15,17H,10-11,20H2,(H2,19,22)
InChIKeyCKZFICPGEPXHCY-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.55
Rot. Bonds4

About 2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 14648638) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound Name2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID14648638
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESNC(=O)CN1C(=O)C(N)C(Cc2ccccc2)Sc2ccccc21
InChIInChI=1S/C18H19N3O2S/c19-16(22)11-21-13-8-4-5-9-14(13)24-15(17(20)18(21)23)10-12-6-2-1-3-7-12/h1-9,15,17H,10-11,20H2,(H2,19,22)
InChIKeyCKZFICPGEPXHCY-UHFFFAOYSA-N
XLogP1.55
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of 2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 14648638) is 2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for 2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for 2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is NC(=O)CN1C(=O)C(N)C(Cc2ccccc2)Sc2ccccc21.
What is the InChIKey of 2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is CKZFICPGEPXHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c19-16(22)11-21-13-8-4-5-9-14(13)24-15(17(20)18(21)23)10-12-6-2-1-3-7-12/h1-9,15,17H,10-11,20H2,(H2,19,22).
What are the key properties of 2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 341.44 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-benzyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 14648638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).