6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole

C17H19FN4O4S3 — CID 169128339

IUPAC6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole
SMILESCn1ccnc1S(=O)(=O)C[C@@H]1CCN(S(=O)(=O)c2ccc3ncsc3c2)C[C@H]1F
InChIInChI=1S/C17H19FN4O4S3/c1-21-7-5-19-17(21)28(23,24)10-12-4-6-22(9-14(12)18)29(25,26)13-2-3-15-16(8-13)27-11-20-15/h2-3,5,7-8,11-12,14H,4,6,9-10H2,1H3/t12-,14+/m0/s1
InChIKeyDFURNVVTBRVLID-GXTWGEPZSA-N
MW458.56 g/mol
LogP1.85
Rot. Bonds5

About 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole

6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole (PubChem CID 169128339) has the molecular formula C17H19FN4O4S3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole
PubChem CID169128339
Molecular FormulaC17H19FN4O4S3
Molecular Weight458.56 g/mol
Exact Mass458.06
IUPAC Name6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole
SMILESCn1ccnc1S(=O)(=O)C[C@@H]1CCN(S(=O)(=O)c2ccc3ncsc3c2)C[C@H]1F
InChIInChI=1S/C17H19FN4O4S3/c1-21-7-5-19-17(21)28(23,24)10-12-4-6-22(9-14(12)18)29(25,26)13-2-3-15-16(8-13)27-11-20-15/h2-3,5,7-8,11-12,14H,4,6,9-10H2,1H3/t12-,14+/m0/s1
InChIKeyDFURNVVTBRVLID-GXTWGEPZSA-N
XLogP1.85
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole?
The IUPAC name of 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole (CID 169128339) is 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole.
What is the SMILES notation for 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole?
The canonical SMILES for 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole is Cn1ccnc1S(=O)(=O)C[C@@H]1CCN(S(=O)(=O)c2ccc3ncsc3c2)C[C@H]1F.
What is the InChIKey of 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole?
The InChIKey is DFURNVVTBRVLID-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H19FN4O4S3/c1-21-7-5-19-17(21)28(23,24)10-12-4-6-22(9-14(12)18)29(25,26)13-2-3-15-16(8-13)27-11-20-15/h2-3,5,7-8,11-12,14H,4,6,9-10H2,1H3/t12-,14+/m0/s1.
What are the key properties of 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole?
6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole has a molecular weight of 458.56 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfonylmethyl]piperidin-1-yl]sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 169128339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).