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

C21H32N4O5S2 — CID 12004573

IUPACN-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCN(CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C21H32N4O5S2/c1-3-23(4-2)9-5-8-22-20(26)15-25-18-14-17(6-7-19(18)31-16-21(25)27)32(28,29)24-10-12-30-13-11-24/h6-7,14H,3-5,8-13,15-16H2,1-2H3,(H,22,26)
InChIKeyVMZDBAVMXMKSDM-UHFFFAOYSA-N
MW484.64 g/mol
LogP0.99
Rot. Bonds10

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

N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 12004573) has the molecular formula C21H32N4O5S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID12004573
Molecular FormulaC21H32N4O5S2
Molecular Weight484.64 g/mol
Exact Mass484.18
IUPAC NameN-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCN(CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C21H32N4O5S2/c1-3-23(4-2)9-5-8-22-20(26)15-25-18-14-17(6-7-19(18)31-16-21(25)27)32(28,29)24-10-12-30-13-11-24/h6-7,14H,3-5,8-13,15-16H2,1-2H3,(H,22,26)
InChIKeyVMZDBAVMXMKSDM-UHFFFAOYSA-N
XLogP0.99
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 50.99
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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Related Compounds

ethyl 4-[(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate
CID 3237519
2-(carbamoylamino)-4-methylsulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)butanamide
CID 3487774
N-[3-(3,5-Dimethylpiperidin-1-YL)propyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 3491528
2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 3553889
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 3647806
N-[3-(2-Methylpiperidin-1-YL)propyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 4101214
N-[2-(2,6-Dimethylpiperidin-1-YL)ethyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 4151783
N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 4161892
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 4455218
N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]-3-methylsulfanylpropanamide
CID 4840256
N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 5052954
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 5160901

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 12004573) is N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is CCN(CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is VMZDBAVMXMKSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S2/c1-3-23(4-2)9-5-8-22-20(26)15-25-18-14-17(6-7-19(18)31-16-21(25)27)32(28,29)24-10-12-30-13-11-24/h6-7,14H,3-5,8-13,15-16H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 484.64 g/mol, XLogP of 0.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 12004573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).