N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

C22H34N4O5S2 — CID 12004468

IUPACN-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCN(CC)CC(C)CNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C22H34N4O5S2/c1-4-24(5-2)14-17(3)13-23-21(27)15-26-19-12-18(6-7-20(19)32-16-22(26)28)33(29,30)25-8-10-31-11-9-25/h6-7,12,17H,4-5,8-11,13-16H2,1-3H3,(H,23,27)
InChIKeyGPAVFDJWCMCJME-UHFFFAOYSA-N
MW498.67 g/mol
LogP1.24
Rot. Bonds10

About N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 12004468) has the molecular formula C22H34N4O5S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID12004468
Molecular FormulaC22H34N4O5S2
Molecular Weight498.67 g/mol
Exact Mass498.20
IUPAC NameN-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCN(CC)CC(C)CNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C22H34N4O5S2/c1-4-24(5-2)14-17(3)13-23-21(27)15-26-19-12-18(6-7-20(19)32-16-22(26)28)33(29,30)25-8-10-31-11-9-25/h6-7,12,17H,4-5,8-11,13-16H2,1-3H3,(H,23,27)
InChIKeyGPAVFDJWCMCJME-UHFFFAOYSA-N
XLogP1.24
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 12004468) is N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is CCN(CC)CC(C)CNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is GPAVFDJWCMCJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5S2/c1-4-24(5-2)14-17(3)13-23-21(27)15-26-19-12-18(6-7-20(19)32-16-22(26)28)33(29,30)25-8-10-31-11-9-25/h6-7,12,17H,4-5,8-11,13-16H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 498.67 g/mol, XLogP of 1.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)-2-methylpropyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 12004468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).