[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C27H25FN4O3S2 — CID 43981722

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C27H25FN4O3S2/c28-22-7-10-24-25(17-22)36-27(29-24)31-15-13-30(14-16-31)26(33)20-5-8-23(9-6-20)37(34,35)32-12-11-19-3-1-2-4-21(19)18-32/h1-10,17H,11-16,18H2
InChIKeyGLEHQBXSULAHFX-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.14
Rot. Bonds4

About [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43981722) has the molecular formula C27H25FN4O3S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID43981722
Molecular FormulaC27H25FN4O3S2
Molecular Weight536.65 g/mol
Exact Mass536.14
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C27H25FN4O3S2/c28-22-7-10-24-25(17-22)36-27(29-24)31-15-13-30(14-16-31)26(33)20-5-8-23(9-6-20)37(34,35)32-12-11-19-3-1-2-4-21(19)18-32/h1-10,17H,11-16,18H2
InChIKeyGLEHQBXSULAHFX-UHFFFAOYSA-N
XLogP4.14
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981775
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2571794
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981621
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539120
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone
CID 43982023
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539121
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 43981732
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16937573

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43981722) is [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(c2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is GLEHQBXSULAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S2/c28-22-7-10-24-25(17-22)36-27(29-24)31-15-13-30(14-16-31)26(33)20-5-8-23(9-6-20)37(34,35)32-12-11-19-3-1-2-4-21(19)18-32/h1-10,17H,11-16,18H2.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 536.65 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43981722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).