ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone

C20H22FN3OS — CID 157251546

IUPACethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
SMILESCC.O=C(c1ccccc1)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C18H16FN3OS.C2H6/c19-14-6-7-15-16(12-14)24-18(20-15)22-10-8-21(9-11-22)17(23)13-4-2-1-3-5-13;1-2/h1-7,12H,8-11H2;1-2H3
InChIKeyAWKDAFFKEFOZLT-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.42
Rot. Bonds2

About ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone

ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 157251546) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Nameethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
PubChem CID157251546
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Nameethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
SMILESCC.O=C(c1ccccc1)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C18H16FN3OS.C2H6/c19-14-6-7-15-16(12-14)24-18(20-15)22-10-8-21(9-11-22)17(23)13-4-2-1-3-5-13;1-2/h1-7,12H,8-11H2;1-2H3
InChIKeyAWKDAFFKEFOZLT-UHFFFAOYSA-N
XLogP4.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539120
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539121
[3-(dimethylamino)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 121083155
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7539147
(3-fluorophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702667
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 43983003
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115411
1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 7292594
[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 16874755
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981722

Frequently Asked Questions

What is the IUPAC name of ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone (CID 157251546) is ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone is CC.O=C(c1ccccc1)N1CCN(c2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is AWKDAFFKEFOZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS.C2H6/c19-14-6-7-15-16(12-14)24-18(20-15)22-10-8-21(9-11-22)17(23)13-4-2-1-3-5-13;1-2/h1-7,12H,8-11H2;1-2H3.
What are the key properties of ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone?
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 371.48 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 157251546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).