[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone

C20H18F3N3O2S — CID 127047400

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3nc4cc(C(F)(F)F)ccc4s3)CC2)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-28-15-5-3-14(4-6-15)25-8-10-26(11-9-25)19(27)18-24-16-12-13(20(21,22)23)2-7-17(16)29-18/h2-7,12H,8-11H2,1H3
InChIKeyGKYADSDDYMMGGQ-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.29
Rot. Bonds3

About [4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone (PubChem CID 127047400) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
PubChem CID127047400
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3nc4cc(C(F)(F)F)ccc4s3)CC2)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-28-15-5-3-14(4-6-15)25-8-10-26(11-9-25)19(27)18-24-16-12-13(20(21,22)23)2-7-17(16)29-18/h2-7,12H,8-11H2,1H3
InChIKeyGKYADSDDYMMGGQ-UHFFFAOYSA-N
XLogP4.29
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone (CID 127047400) is [4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone is COc1ccc(N2CCN(C(=O)c3nc4cc(C(F)(F)F)ccc4s3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The InChIKey is GKYADSDDYMMGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-28-15-5-3-14(4-6-15)25-8-10-26(11-9-25)19(27)18-24-16-12-13(20(21,22)23)2-7-17(16)29-18/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone has a molecular weight of 421.44 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone is sourced from PubChem (CID 127047400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).