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

C21H21ClFN3OS — CID 108737927

IUPAC2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
SMILESCC1CCN(Cc2ccc3nc(NC(=O)c4c(F)cccc4Cl)sc3c2)CC1
InChIInChI=1S/C21H21ClFN3OS/c1-13-7-9-26(10-8-13)12-14-5-6-17-18(11-14)28-21(24-17)25-20(27)19-15(22)3-2-4-16(19)23/h2-6,11,13H,7-10,12H2,1H3,(H,24,25,27)
InChIKeyOOCFTOBMHUCFBH-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.57
Rot. Bonds4

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

2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 108737927) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
PubChem CID108737927
Molecular FormulaC21H21ClFN3OS
Molecular Weight417.94 g/mol
Exact Mass417.11
IUPAC Name2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
SMILESCC1CCN(Cc2ccc3nc(NC(=O)c4c(F)cccc4Cl)sc3c2)CC1
InChIInChI=1S/C21H21ClFN3OS/c1-13-7-9-26(10-8-13)12-14-5-6-17-18(11-14)28-21(24-17)25-20(27)19-15(22)3-2-4-16(19)23/h2-6,11,13H,7-10,12H2,1H3,(H,24,25,27)
InChIKeyOOCFTOBMHUCFBH-UHFFFAOYSA-N
XLogP5.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide (CID 108737927) is 2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide is CC1CCN(Cc2ccc3nc(NC(=O)c4c(F)cccc4Cl)sc3c2)CC1.
What is the InChIKey of 2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is OOCFTOBMHUCFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c1-13-7-9-26(10-8-13)12-14-5-6-17-18(11-14)28-21(24-17)25-20(27)19-15(22)3-2-4-16(19)23/h2-6,11,13H,7-10,12H2,1H3,(H,24,25,27).
What are the key properties of 2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide?
2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 417.94 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 108737927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).