[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone

C24H28FN3O4S2 — CID 148576431

IUPAC[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(C)CC1(O)CCN(C(=O)c2ccc(CS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2)CC1
InChIInChI=1S/C24H28FN3O4S2/c1-15(2)13-24(30)7-9-28(10-8-24)22(29)17-5-3-16(4-6-17)14-34(31,32)20-12-18(25)11-19-21(20)27-23(26)33-19/h3-6,11-12,15,30H,7-10,13-14H2,1-2H3,(H2,26,27)
InChIKeyMXWUBKXYURJFDW-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.00
Rot. Bonds6

About [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone

[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 148576431) has the molecular formula C24H28FN3O4S2 and a molecular weight of 505.64 g/mol. Its IUPAC name is [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
PubChem CID148576431
Molecular FormulaC24H28FN3O4S2
Molecular Weight505.64 g/mol
Exact Mass505.15
IUPAC Name[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(C)CC1(O)CCN(C(=O)c2ccc(CS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2)CC1
InChIInChI=1S/C24H28FN3O4S2/c1-15(2)13-24(30)7-9-28(10-8-24)22(29)17-5-3-16(4-6-17)14-34(31,32)20-12-18(25)11-19-21(20)27-23(26)33-19/h3-6,11-12,15,30H,7-10,13-14H2,1-2H3,(H2,26,27)
InChIKeyMXWUBKXYURJFDW-UHFFFAOYSA-N
XLogP4.00
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 159868297
[4-[(4-fluoronaphthalen-1-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 153169065
[4-[(6-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 152949798
8-[[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]methylsulfonyl]-1H-quinoxalin-2-one
CID 159994123
(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 147462527
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
CID 158072527
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
CID 146752048
2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide
CID 146582795
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793
[4-(cyclobutylmethyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 158218468

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone (CID 148576431) is [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone is CC(C)CC1(O)CCN(C(=O)c2ccc(CS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2)CC1.
What is the InChIKey of [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
The InChIKey is MXWUBKXYURJFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S2/c1-15(2)13-24(30)7-9-28(10-8-24)22(29)17-5-3-16(4-6-17)14-34(31,32)20-12-18(25)11-19-21(20)27-23(26)33-19/h3-6,11-12,15,30H,7-10,13-14H2,1-2H3,(H2,26,27).
What are the key properties of [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 505.64 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 148576431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).