N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

C26H32N4O5S2 — CID 5160901

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C26H32N4O5S2/c31-25(27-9-3-10-28-11-8-20-4-1-2-5-21(20)17-28)18-30-23-16-22(6-7-24(23)36-19-26(30)32)37(33,34)29-12-14-35-15-13-29/h1-2,4-7,16H,3,8-15,17-19H2,(H,27,31)
InChIKeyROXNAMIAPYSKCC-UHFFFAOYSA-N
MW544.70 g/mol
LogP1.71
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 5160901) has the molecular formula C26H32N4O5S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID5160901
Molecular FormulaC26H32N4O5S2
Molecular Weight544.70 g/mol
Exact Mass544.18
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C26H32N4O5S2/c31-25(27-9-3-10-28-11-8-20-4-1-2-5-21(20)17-28)18-30-23-16-22(6-7-24(23)36-19-26(30)32)37(33,34)29-12-14-35-15-13-29/h1-2,4-7,16H,3,8-15,17-19H2,(H,27,31)
InChIKeyROXNAMIAPYSKCC-UHFFFAOYSA-N
XLogP1.71
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 5160901) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is ROXNAMIAPYSKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2/c31-25(27-9-3-10-28-11-8-20-4-1-2-5-21(20)17-28)18-30-23-16-22(6-7-24(23)36-19-26(30)32)37(33,34)29-12-14-35-15-13-29/h1-2,4-7,16H,3,8-15,17-19H2,(H,27,31).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 544.70 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 5160901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).