N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

C21H30N4O6S2 — CID 15995006

IUPACN-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCOCC1
InChIInChI=1S/C21H30N4O6S2/c26-20(22-4-1-5-23-6-10-30-11-7-23)15-25-18-14-17(2-3-19(18)32-16-21(25)27)33(28,29)24-8-12-31-13-9-24/h2-3,14H,1,4-13,15-16H2,(H,22,26)
InChIKeyXIFQYFTUPLPWTQ-UHFFFAOYSA-N
MW498.63 g/mol
LogP-0.02
Rot. Bonds8

About N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 15995006) has the molecular formula C21H30N4O6S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID15995006
Molecular FormulaC21H30N4O6S2
Molecular Weight498.63 g/mol
Exact Mass498.16
IUPAC NameN-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCOCC1
InChIInChI=1S/C21H30N4O6S2/c26-20(22-4-1-5-23-6-10-30-11-7-23)15-25-18-14-17(2-3-19(18)32-16-21(25)27)33(28,29)24-8-12-31-13-9-24/h2-3,14H,1,4-13,15-16H2,(H,22,26)
InChIKeyXIFQYFTUPLPWTQ-UHFFFAOYSA-N
XLogP-0.02
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(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
N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[6-(morpholine-4-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 5188229
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-phenylsulfanylacetamide
CID 5198517
N-[3-(diethylamino)-2-methylpropyl]-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 12004468

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 15995006) is N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is XIFQYFTUPLPWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6S2/c26-20(22-4-1-5-23-6-10-30-11-7-23)15-25-18-14-17(2-3-19(18)32-16-21(25)27)33(28,29)24-8-12-31-13-9-24/h2-3,14H,1,4-13,15-16H2,(H,22,26).
What are the key properties of N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 498.63 g/mol, XLogP of -0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 15995006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).