3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine

C21H27N3OS — CID 90740631

IUPAC3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine
SMILESCC1CN(CCC2Oc3ccccc3N(c3ccccc3)S2)CC(C)N1
InChIInChI=1S/C21H27N3OS/c1-16-14-23(15-17(2)22-16)13-12-21-25-20-11-7-6-10-19(20)24(26-21)18-8-4-3-5-9-18/h3-11,16-17,21-22H,12-15H2,1-2H3
InChIKeyDQAILKXAIZKBMD-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.26
Rot. Bonds4

About 3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine

3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine (PubChem CID 90740631) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine.

Molecular Properties

Compound Name3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine
PubChem CID90740631
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine
SMILESCC1CN(CCC2Oc3ccccc3N(c3ccccc3)S2)CC(C)N1
InChIInChI=1S/C21H27N3OS/c1-16-14-23(15-17(2)22-16)13-12-21-25-20-11-7-6-10-19(20)24(26-21)18-8-4-3-5-9-18/h3-11,16-17,21-22H,12-15H2,1-2H3
InChIKeyDQAILKXAIZKBMD-UHFFFAOYSA-N
XLogP4.26
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-phenyl-2,3-dihydro-1,4-benzoxazine
CID 19748849
1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
CID 91550158
9-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]carbazole
CID 16727953
(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanamine
CID 19748826
6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine
CID 90762565
(3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine
CID 69355796
2-methyl-4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine
CID 117007387
3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]piperazine
CID 65162323
4-(3-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine
CID 117007423
9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;hydrate;dihydrochloride
CID 70083319
N-benzyl-2-(3,5-dimethylpiperazin-1-yl)-N-methylacetamide
CID 63873691
1-(2-fluoroethyl)-3,5-dimethylpiperazine
CID 80694947

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine?
The IUPAC name of 3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine (CID 90740631) is 3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine.
What is the SMILES notation for 3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine?
The canonical SMILES for 3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine is CC1CN(CCC2Oc3ccccc3N(c3ccccc3)S2)CC(C)N1.
What is the InChIKey of 3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine?
The InChIKey is DQAILKXAIZKBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-16-14-23(15-17(2)22-16)13-12-21-25-20-11-7-6-10-19(20)24(26-21)18-8-4-3-5-9-18/h3-11,16-17,21-22H,12-15H2,1-2H3.
What are the key properties of 3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine?
3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine has a molecular weight of 369.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine is sourced from PubChem (CID 90740631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).