2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride

C20H26ClF3N4O3S — CID 122552403

IUPAC2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride
SMILESCCCCCCCN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1.Cl
InChIInChI=1S/C20H25F3N4O3S.ClH/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)19-24-18(28)15-12-14(20(21,22)23)13-16(27(29)30)17(15)31-19;/h12-13H,2-11H2,1H3;1H
InChIKeyHJFAYEMSAYQZLM-UHFFFAOYSA-N
MW494.97 g/mol
LogP5.10
Rot. Bonds8

About 2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride

2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride (PubChem CID 122552403) has the molecular formula C20H26ClF3N4O3S and a molecular weight of 494.97 g/mol. Its IUPAC name is 2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride.

Molecular Properties

Compound Name2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride
PubChem CID122552403
Molecular FormulaC20H26ClF3N4O3S
Molecular Weight494.97 g/mol
Exact Mass494.14
IUPAC Name2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride
SMILESCCCCCCCN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1.Cl
InChIInChI=1S/C20H25F3N4O3S.ClH/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)19-24-18(28)15-12-14(20(21,22)23)13-16(27(29)30)17(15)31-19;/h12-13H,2-11H2,1H3;1H
InChIKeyHJFAYEMSAYQZLM-UHFFFAOYSA-N
XLogP5.10
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride?
The IUPAC name of 2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride (CID 122552403) is 2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride.
What is the SMILES notation for 2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride?
The canonical SMILES for 2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride is CCCCCCCN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1.Cl.
What is the InChIKey of 2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride?
The InChIKey is HJFAYEMSAYQZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3S.ClH/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)19-24-18(28)15-12-14(20(21,22)23)13-16(27(29)30)17(15)31-19;/h12-13H,2-11H2,1H3;1H.
What are the key properties of 2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride?
2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride has a molecular weight of 494.97 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride is sourced from PubChem (CID 122552403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).