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

C27H25ClF2N4O2S — CID 71766855

IUPAC3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide
SMILESCN1CCN(C(NC(=O)c2c(F)ccc(OCc3nc4cc(Cl)ccc4s3)c2F)c2ccccc2)CC1
InChIInChI=1S/C27H25ClF2N4O2S/c1-33-11-13-34(14-12-33)26(17-5-3-2-4-6-17)32-27(35)24-19(29)8-9-21(25(24)30)36-16-23-31-20-15-18(28)7-10-22(20)37-23/h2-10,15,26H,11-14,16H2,1H3,(H,32,35)
InChIKeyZGWXIKNLFJFEMS-UHFFFAOYSA-N
MW543.04 g/mol
LogP5.48
Rot. Bonds7

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

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide (PubChem CID 71766855) has the molecular formula C27H25ClF2N4O2S and a molecular weight of 543.04 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide
PubChem CID71766855
Molecular FormulaC27H25ClF2N4O2S
Molecular Weight543.04 g/mol
Exact Mass542.14
IUPAC Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide
SMILESCN1CCN(C(NC(=O)c2c(F)ccc(OCc3nc4cc(Cl)ccc4s3)c2F)c2ccccc2)CC1
InChIInChI=1S/C27H25ClF2N4O2S/c1-33-11-13-34(14-12-33)26(17-5-3-2-4-6-17)32-27(35)24-19(29)8-9-21(25(24)30)36-16-23-31-20-15-18(28)7-10-22(20)37-23/h2-10,15,26H,11-14,16H2,1H3,(H,32,35)
InChIKeyZGWXIKNLFJFEMS-UHFFFAOYSA-N
XLogP5.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.04
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide (CID 71766855) is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide is CN1CCN(C(NC(=O)c2c(F)ccc(OCc3nc4cc(Cl)ccc4s3)c2F)c2ccccc2)CC1.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide?
The InChIKey is ZGWXIKNLFJFEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O2S/c1-33-11-13-34(14-12-33)26(17-5-3-2-4-6-17)32-27(35)24-19(29)8-9-21(25(24)30)36-16-23-31-20-15-18(28)7-10-22(20)37-23/h2-10,15,26H,11-14,16H2,1H3,(H,32,35).
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide?
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide has a molecular weight of 543.04 g/mol, XLogP of 5.48, 7 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]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide is sourced from PubChem (CID 71766855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).