methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate

C24H26F3N3O3S — CID 162653272

IUPACmethyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc12
InChIInChI=1S/C24H26F3N3O3S/c1-33-20(31)8-7-17-13-18(24(25,26)27)14-19-21(17)34-23(28-22(19)32)30-11-9-29(10-12-30)15-16-5-3-2-4-6-16/h13-14,16H,2-6,9-12,15H2,1H3
InChIKeyCBFRYECCGGAWNW-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.90
Rot. Bonds3

About methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate

methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate (PubChem CID 162653272) has the molecular formula C24H26F3N3O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate
PubChem CID162653272
Molecular FormulaC24H26F3N3O3S
Molecular Weight493.55 g/mol
Exact Mass493.16
IUPAC Namemethyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc12
InChIInChI=1S/C24H26F3N3O3S/c1-33-20(31)8-7-17-13-18(24(25,26)27)14-19-21(17)34-23(28-22(19)32)30-11-9-29(10-12-30)15-16-5-3-2-4-6-16/h13-14,16H,2-6,9-12,15H2,1H3
InChIKeyCBFRYECCGGAWNW-UHFFFAOYSA-N
XLogP3.90
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate?
The IUPAC name of methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate (CID 162653272) is methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate?
The canonical SMILES for methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate is COC(=O)C#Cc1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc12.
What is the InChIKey of methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate?
The InChIKey is CBFRYECCGGAWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3S/c1-33-20(31)8-7-17-13-18(24(25,26)27)14-19-21(17)34-23(28-22(19)32)30-11-9-29(10-12-30)15-16-5-3-2-4-6-16/h13-14,16H,2-6,9-12,15H2,1H3.
What are the key properties of methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate?
methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate has a molecular weight of 493.55 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate is sourced from PubChem (CID 162653272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).