2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide

C20H20F2N4O2S — CID 171420370

IUPAC2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3c(F)cc(N4CCNCC4C)cc3F)nc12
InChIInChI=1S/C20H20F2N4O2S/c1-11-10-23-6-7-26(11)12-8-13(21)17(14(22)9-12)19(27)25-20-24-18-15(28-2)4-3-5-16(18)29-20/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,24,25,27)
InChIKeyPFQPGPAIMYBZHU-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.63
Rot. Bonds4

About 2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide

2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide (PubChem CID 171420370) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide
PubChem CID171420370
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC Name2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3c(F)cc(N4CCNCC4C)cc3F)nc12
InChIInChI=1S/C20H20F2N4O2S/c1-11-10-23-6-7-26(11)12-8-13(21)17(14(22)9-12)19(27)25-20-24-18-15(28-2)4-3-5-16(18)29-20/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,24,25,27)
InChIKeyPFQPGPAIMYBZHU-UHFFFAOYSA-N
XLogP3.63
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide (CID 171420370) is 2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide is COc1cccc2sc(NC(=O)c3c(F)cc(N4CCNCC4C)cc3F)nc12.
What is the InChIKey of 2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide?
The InChIKey is PFQPGPAIMYBZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-11-10-23-6-7-26(11)12-8-13(21)17(14(22)9-12)19(27)25-20-24-18-15(28-2)4-3-5-16(18)29-20/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,24,25,27).
What are the key properties of 2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide?
2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide has a molecular weight of 418.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 171420370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).