N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride

C36H48Cl2N4O3S — CID 70440840

IUPACN-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CCCCOc2ccccc2C2(C(C)C)Sc3ccccc3N(C)C2=O)CC1.Cl.Cl
InChIInChI=1S/C36H46N4O3S.2ClH/c1-26(2)36(35(42)38(5)30-16-7-9-18-32(30)44-36)29-15-6-8-17-31(29)43-24-11-10-19-39-20-22-40(23-21-39)25-33(41)37-34-27(3)13-12-14-28(34)4;;/h6-9,12-18,26H,10-11,19-25H2,1-5H3,(H,37,41);2*1H
InChIKeyNQSJKVLCFIXTEC-UHFFFAOYSA-N
MW687.78 g/mol
LogP7.18
Rot. Bonds11

About N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride

N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride (PubChem CID 70440840) has the molecular formula C36H48Cl2N4O3S and a molecular weight of 687.78 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride
PubChem CID70440840
Molecular FormulaC36H48Cl2N4O3S
Molecular Weight687.78 g/mol
Exact Mass686.28
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CCCCOc2ccccc2C2(C(C)C)Sc3ccccc3N(C)C2=O)CC1.Cl.Cl
InChIInChI=1S/C36H46N4O3S.2ClH/c1-26(2)36(35(42)38(5)30-16-7-9-18-32(30)44-36)29-15-6-8-17-31(29)43-24-11-10-19-39-20-22-40(23-21-39)25-33(41)37-34-27(3)13-12-14-28(34)4;;/h6-9,12-18,26H,10-11,19-25H2,1-5H3,(H,37,41);2*1H
InChIKeyNQSJKVLCFIXTEC-UHFFFAOYSA-N
XLogP7.18
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.78
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylpiperazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 11666629
(2R)-4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]but-2-ynoxy]phenyl]-1,4-benzothiazin-3-one
CID 18645629
N-(2,6-dimethylphenyl)-2-[4-[3-(2-methoxyphenoxy)-2-methylpropyl]piperazin-1-yl]acetamide
CID 71044231
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25160824
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8726239
2-[4-(2-acetamidoethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917553
N-(2,6-dimethylphenyl)-2-[4-[2-(2-formylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 30834010
N-(2,6-dimethylphenyl)-2-[4-[1,1,3,3-tetradeuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
CID 25161201
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748
2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride
CID 67936789
N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-methylbutanoyl]piperazin-1-yl]acetamide
CID 30289764
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 40696125

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride (CID 70440840) is N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride is Cc1cccc(C)c1NC(=O)CN1CCN(CCCCOc2ccccc2C2(C(C)C)Sc3ccccc3N(C)C2=O)CC1.Cl.Cl.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride?
The InChIKey is NQSJKVLCFIXTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O3S.2ClH/c1-26(2)36(35(42)38(5)30-16-7-9-18-32(30)44-36)29-15-6-8-17-31(29)43-24-11-10-19-39-20-22-40(23-21-39)25-33(41)37-34-27(3)13-12-14-28(34)4;;/h6-9,12-18,26H,10-11,19-25H2,1-5H3,(H,37,41);2*1H.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride?
N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride has a molecular weight of 687.78 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride is sourced from PubChem (CID 70440840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).