N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

C27H35N3O6S2 — CID 46372416

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1OCC
InChIInChI=1S/C27H35N3O6S2/c1-3-35-23-10-8-20(16-24(23)36-4-2)12-13-28-26(31)18-30-22-17-21(9-11-25(22)37-19-27(30)32)38(33,34)29-14-6-5-7-15-29/h8-11,16-17H,3-7,12-15,18-19H2,1-2H3,(H,28,31)
InChIKeyHYZSZPWKMVBGAL-UHFFFAOYSA-N
MW561.73 g/mol
LogP3.46
Rot. Bonds11

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (PubChem CID 46372416) has the molecular formula C27H35N3O6S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
PubChem CID46372416
Molecular FormulaC27H35N3O6S2
Molecular Weight561.73 g/mol
Exact Mass561.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1OCC
InChIInChI=1S/C27H35N3O6S2/c1-3-35-23-10-8-20(16-24(23)36-4-2)12-13-28-26(31)18-30-22-17-21(9-11-25(22)37-19-27(30)32)38(33,34)29-14-6-5-7-15-29/h8-11,16-17H,3-7,12-15,18-19H2,1-2H3,(H,28,31)
InChIKeyHYZSZPWKMVBGAL-UHFFFAOYSA-N
XLogP3.46
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3585140
N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 4064303
N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20968415
ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 5199582
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-diethoxyphenyl)acetamide
CID 1013771
N-(4-ethylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903155
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92504490
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
CID 20964909
N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008313
N-[2-(3,4-diethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55630550
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24819668

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (CID 46372416) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is CCOc1ccc(CCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is HYZSZPWKMVBGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S2/c1-3-35-23-10-8-20(16-24(23)36-4-2)12-13-28-26(31)18-30-22-17-21(9-11-25(22)37-19-27(30)32)38(33,34)29-14-6-5-7-15-29/h8-11,16-17H,3-7,12-15,18-19H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 561.73 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 46372416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).