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

C18H21FN4O2S3 — CID 169128294

IUPAC6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole
SMILESCc1nc2ccc(S(=O)(=O)N3CC[C@@H](CSc4nccn4C)[C@H](F)C3)cc2s1
InChIInChI=1S/C18H21FN4O2S3/c1-12-21-16-4-3-14(9-17(16)27-12)28(24,25)23-7-5-13(15(19)10-23)11-26-18-20-6-8-22(18)2/h3-4,6,8-9,13,15H,5,7,10-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyRKSXKCLOYNLCDD-DZGCQCFKSA-N
MW440.59 g/mol
LogP3.48
Rot. Bonds5

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

6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole (PubChem CID 169128294) has the molecular formula C18H21FN4O2S3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole
PubChem CID169128294
Molecular FormulaC18H21FN4O2S3
Molecular Weight440.59 g/mol
Exact Mass440.08
IUPAC Name6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole
SMILESCc1nc2ccc(S(=O)(=O)N3CC[C@@H](CSc4nccn4C)[C@H](F)C3)cc2s1
InChIInChI=1S/C18H21FN4O2S3/c1-12-21-16-4-3-14(9-17(16)27-12)28(24,25)23-7-5-13(15(19)10-23)11-26-18-20-6-8-22(18)2/h3-4,6,8-9,13,15H,5,7,10-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyRKSXKCLOYNLCDD-DZGCQCFKSA-N
XLogP3.48
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole?
The IUPAC name of 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole (CID 169128294) is 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole?
The canonical SMILES for 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole is Cc1nc2ccc(S(=O)(=O)N3CC[C@@H](CSc4nccn4C)[C@H](F)C3)cc2s1.
What is the InChIKey of 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole?
The InChIKey is RKSXKCLOYNLCDD-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H21FN4O2S3/c1-12-21-16-4-3-14(9-17(16)27-12)28(24,25)23-7-5-13(15(19)10-23)11-26-18-20-6-8-22(18)2/h3-4,6,8-9,13,15H,5,7,10-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole?
6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole has a molecular weight of 440.59 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 169128294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).