(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C19H17F2N3O3S2 — CID 18589713

IUPAC(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4c(F)cccc4F)CC3)sc2c1
InChIInChI=1S/C19H17F2N3O3S2/c1-29(26,27)12-5-6-15-16(11-12)28-19(22-15)24-9-7-23(8-10-24)18(25)17-13(20)3-2-4-14(17)21/h2-6,11H,7-10H2,1H3
InChIKeyBKXDQMAYXWUWLW-UHFFFAOYSA-N
MW437.49 g/mol
LogP2.94
Rot. Bonds3

About (2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 18589713) has the molecular formula C19H17F2N3O3S2 and a molecular weight of 437.49 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID18589713
Molecular FormulaC19H17F2N3O3S2
Molecular Weight437.49 g/mol
Exact Mass437.07
IUPAC Name(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4c(F)cccc4F)CC3)sc2c1
InChIInChI=1S/C19H17F2N3O3S2/c1-29(26,27)12-5-6-15-16(11-12)28-19(22-15)24-9-7-23(8-10-24)18(25)17-13(20)3-2-4-14(17)21/h2-6,11H,7-10H2,1H3
InChIKeyBKXDQMAYXWUWLW-UHFFFAOYSA-N
XLogP2.94
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
(2-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 25320393
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941693
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941444
(2,5-dimethoxyphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16848869
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539120
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 25320465
(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone
CID 4545352

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 18589713) is (2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4c(F)cccc4F)CC3)sc2c1.
What is the InChIKey of (2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is BKXDQMAYXWUWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S2/c1-29(26,27)12-5-6-15-16(11-12)28-19(22-15)24-9-7-23(8-10-24)18(25)17-13(20)3-2-4-14(17)21/h2-6,11H,7-10H2,1H3.
What are the key properties of (2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 437.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 18589713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).