(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

C37H45N3O5S — CID 18645629

IUPAC(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
SMILESCOc1cc(CCN2CCN(CC#CCOc3ccccc3[C@@]3(C(C)C)Sc4ccccc4N(C)C3=O)CC2)cc(OC)c1OC
InChIInChI=1S/C37H45N3O5S/c1-27(2)37(36(41)38(3)30-14-8-10-16-34(30)46-37)29-13-7-9-15-31(29)45-24-12-11-18-39-20-22-40(23-21-39)19-17-28-25-32(42-4)35(44-6)33(26-28)43-5/h7-10,13-16,25-27H,17-24H2,1-6H3/t37-/m1/s1
InChIKeyHFQLZHPIMJOYGF-DIPNUNPCSA-N
MW643.85 g/mol
LogP5.57
Rot. Bonds11

About (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

(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 (PubChem CID 18645629) has the molecular formula C37H45N3O5S and a molecular weight of 643.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18645629
Molecular FormulaC37H45N3O5S
Molecular Weight643.85 g/mol
Exact Mass643.31
IUPAC Name(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
SMILESCOc1cc(CCN2CCN(CC#CCOc3ccccc3[C@@]3(C(C)C)Sc4ccccc4N(C)C3=O)CC2)cc(OC)c1OC
InChIInChI=1S/C37H45N3O5S/c1-27(2)37(36(41)38(3)30-14-8-10-16-34(30)46-37)29-13-7-9-15-31(29)45-24-12-11-18-39-20-22-40(23-21-39)19-17-28-25-32(42-4)35(44-6)33(26-28)43-5/h7-10,13-16,25-27H,17-24H2,1-6H3/t37-/m1/s1
InChIKeyHFQLZHPIMJOYGF-DIPNUNPCSA-N
XLogP5.57
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.85
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
4-methyl-3-oxido-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,3-benzothiazine
CID 88643499
2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one
CID 70440252
4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride
CID 23317444
2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine
CID 88678570
1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 3070229
1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid
CID 2961431
1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane
CID 2215930
2-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 3788798
3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium
CID 88678760
3-hydroxy-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
CID 2972311
4-[3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propyl]morpholine
CID 170869415

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CCN2CCN(CC#CCOc3ccccc3[C@@]3(C(C)C)Sc4ccccc4N(C)C3=O)CC2)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is HFQLZHPIMJOYGF-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H45N3O5S/c1-27(2)37(36(41)38(3)30-14-8-10-16-34(30)46-37)29-13-7-9-15-31(29)45-24-12-11-18-39-20-22-40(23-21-39)19-17-28-25-32(42-4)35(44-6)33(26-28)43-5/h7-10,13-16,25-27H,17-24H2,1-6H3/t37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 643.85 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18645629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).