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

C23H34N4O5S2 — CID 5188229

IUPACN-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1
InChIInChI=1S/C23H34N4O5S2/c1-18-5-9-25(10-6-18)8-2-7-24-22(28)16-27-20-15-19(3-4-21(20)33-17-23(27)29)34(30,31)26-11-13-32-14-12-26/h3-4,15,18H,2,5-14,16-17H2,1H3,(H,24,28)
InChIKeyRQMBEEJPROXPKM-UHFFFAOYSA-N
MW510.68 g/mol
LogP1.38
Rot. Bonds8

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

N-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 5188229) has the molecular formula C23H34N4O5S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID5188229
Molecular FormulaC23H34N4O5S2
Molecular Weight510.68 g/mol
Exact Mass510.20
IUPAC NameN-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1
InChIInChI=1S/C23H34N4O5S2/c1-18-5-9-25(10-6-18)8-2-7-24-22(28)16-27-20-15-19(3-4-21(20)33-17-23(27)29)34(30,31)26-11-13-32-14-12-26/h3-4,15,18H,2,5-14,16-17H2,1H3,(H,24,28)
InChIKeyRQMBEEJPROXPKM-UHFFFAOYSA-N
XLogP1.38
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 51.38
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-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 5188229) is N-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1.
What is the InChIKey of N-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is RQMBEEJPROXPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5S2/c1-18-5-9-25(10-6-18)8-2-7-24-22(28)16-27-20-15-19(3-4-21(20)33-17-23(27)29)34(30,31)26-11-13-32-14-12-26/h3-4,15,18H,2,5-14,16-17H2,1H3,(H,24,28).
What are the key properties of N-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 510.68 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperidin-1-yl)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 5188229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).