N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide

C24H36N4O4S2 — CID 4161892

IUPACN-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCC1CCN(CC1)CCCNC(=O)CN2C(=O)CSC3=C2C=C(C=C3)S(=O)(=O)N4CCCCC4
InChIInChI=1S/C24H36N4O4S2/c1-19-8-14-26(15-9-19)11-5-10-25-23(29)17-28-21-16-20(6-7-22(21)33-18-24(28)30)34(31,32)27-12-3-2-4-13-27/h6-7,16,19H,2-5,8-15,17-18H2,1H3,(H,25,29)
InChIKeyYPRKFQXXLSUQMC-UHFFFAOYSA-N
MW508.70 g/mol
LogP2.60
Rot. Bonds8

About N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide

N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide (PubChem CID 4161892) has the molecular formula C24H36N4O4S2 and a molecular weight of 508.70 g/mol. Its IUPAC name is N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
PubChem CID4161892
Molecular FormulaC24H36N4O4S2
Molecular Weight508.70 g/mol
Exact Mass508.22
IUPAC NameN-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCC1CCN(CC1)CCCNC(=O)CN2C(=O)CSC3=C2C=C(C=C3)S(=O)(=O)N4CCCCC4
InChIInChI=1S/C24H36N4O4S2/c1-19-8-14-26(15-9-19)11-5-10-25-23(29)17-28-21-16-20(6-7-22(21)33-18-24(28)30)34(31,32)27-12-3-2-4-13-27/h6-7,16,19H,2-5,8-15,17-18H2,1H3,(H,25,29)
InChIKeyYPRKFQXXLSUQMC-UHFFFAOYSA-N
XLogP2.60
TPSA124.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity804

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.70
LogP ≤ 52.60
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

Metopimazine
CID 26388
6-(4-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 3374515
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-(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-(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-[3-(diethylamino)-2-methylpropyl]-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 12004468
N-[3-(diethylamino)propyl]-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 12004573

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide?
The IUPAC name of 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) is N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide?
The canonical SMILES for N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide is CC1CCN(CC1)CCCNC(=O)CN2C(=O)CSC3=C2C=C(C=C3)S(=O)(=O)N4CCCCC4.
What is the InChIKey of N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide?
The InChIKey is YPRKFQXXLSUQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4S2/c1-19-8-14-26(15-9-19)11-5-10-25-23(29)17-28-21-16-20(6-7-22(21)33-18-24(28)30)34(31,32)27-12-3-2-4-13-27/h6-7,16,19H,2-5,8-15,17-18H2,1H3,(H,25,29).
What are the key properties of N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide?
N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide has a molecular weight of 508.70 g/mol, XLogP of 2.60, 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-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide is sourced from PubChem (CID 4161892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).