3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide

C21H22ClFN4O2S — CID 138726027

IUPAC3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide
SMILESCNC(=O)c1c(N2CCN(C)CC2)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C21H22ClFN4O2S/c1-24-21(28)19-15(27-9-7-26(2)8-10-27)4-5-16(20(19)23)29-12-18-25-14-11-13(22)3-6-17(14)30-18/h3-6,11H,7-10,12H2,1-2H3,(H,24,28)
InChIKeyOQRFLBAFCVHMDS-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.78
Rot. Bonds5

About 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide (PubChem CID 138726027) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide
PubChem CID138726027
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide
SMILESCNC(=O)c1c(N2CCN(C)CC2)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C21H22ClFN4O2S/c1-24-21(28)19-15(27-9-7-26(2)8-10-27)4-5-16(20(19)23)29-12-18-25-14-11-13(22)3-6-17(14)30-18/h3-6,11H,7-10,12H2,1-2H3,(H,24,28)
InChIKeyOQRFLBAFCVHMDS-UHFFFAOYSA-N
XLogP3.78
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide (CID 138726027) is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide is CNC(=O)c1c(N2CCN(C)CC2)ccc(OCc2nc3cc(Cl)ccc3s2)c1F.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is OQRFLBAFCVHMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-24-21(28)19-15(27-9-7-26(2)8-10-27)4-5-16(20(19)23)29-12-18-25-14-11-13(22)3-6-17(14)30-18/h3-6,11H,7-10,12H2,1-2H3,(H,24,28).
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide?
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 448.95 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 138726027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).