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

C37H50N3O5S- — CID 88643499

IUPAC4-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
SMILESCOc1cc(CCN2CCN(CCCCOc3ccccc3C3(C(C)C)Sc4ccccc4C(C)N3[O-])CC2)cc(OC)c1OC
InChIInChI=1S/C37H50N3O5S/c1-27(2)37(40(41)28(3)30-13-7-10-16-35(30)46-37)31-14-8-9-15-32(31)45-24-12-11-18-38-20-22-39(23-21-38)19-17-29-25-33(42-4)36(44-6)34(26-29)43-5/h7-10,13-16,25-28H,11-12,17-24H2,1-6H3/q-1
InChIKeyHEYMSKQOLCTRQC-UHFFFAOYSA-N
MW648.89 g/mol
LogP7.21
Rot. Bonds14

About 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

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 (PubChem CID 88643499) has the molecular formula C37H50N3O5S- and a molecular weight of 648.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID88643499
Molecular FormulaC37H50N3O5S-
Molecular Weight648.89 g/mol
Exact Mass648.35
IUPAC Name4-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
SMILESCOc1cc(CCN2CCN(CCCCOc3ccccc3C3(C(C)C)Sc4ccccc4C(C)N3[O-])CC2)cc(OC)c1OC
InChIInChI=1S/C37H50N3O5S/c1-27(2)37(40(41)28(3)30-13-7-10-16-35(30)46-37)31-14-8-9-15-32(31)45-24-12-11-18-38-20-22-39(23-21-38)19-17-29-25-33(42-4)36(44-6)34(26-29)43-5/h7-10,13-16,25-28H,11-12,17-24H2,1-6H3/q-1
InChIKeyHEYMSKQOLCTRQC-UHFFFAOYSA-N
XLogP7.21
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
CID 23317471
(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
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
2-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 3788798
1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 3070229
4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one
CID 19834081
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride
CID 15572550
4-[3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propyl]morpholine
CID 170869415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CCN2CCN(CCCCOc3ccccc3C3(C(C)C)Sc4ccccc4C(C)N3[O-])CC2)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is HEYMSKQOLCTRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N3O5S/c1-27(2)37(40(41)28(3)30-13-7-10-16-35(30)46-37)31-14-8-9-15-32(31)45-24-12-11-18-38-20-22-39(23-21-38)19-17-29-25-33(42-4)36(44-6)34(26-29)43-5/h7-10,13-16,25-28H,11-12,17-24H2,1-6H3/q-1.
What are the key properties of 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?
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 has a molecular weight of 648.89 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88643499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).