4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one

C21H22FN3O3S — CID 122529625

IUPAC4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one
SMILESC[C@@H]1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(O)(O)N1C1CCNC(=O)C1
InChIInChI=1S/C21H22FN3O3S/c1-12-17-8-13(18-11-24-19-9-14(22)3-4-16(18)19)2-5-20(17)29(27,28)25(12)15-6-7-23-21(26)10-15/h2-5,8-9,11-12,15,24,27-28H,6-7,10H2,1H3,(H,23,26)/t12-,15?/m1/s1
InChIKeyBRRNEPHNKJWKMT-KEKZHRQWSA-N
MW415.49 g/mol
LogP4.65
Rot. Bonds2

About 4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one

4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one (PubChem CID 122529625) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one
PubChem CID122529625
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one
SMILESC[C@@H]1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(O)(O)N1C1CCNC(=O)C1
InChIInChI=1S/C21H22FN3O3S/c1-12-17-8-13(18-11-24-19-9-14(22)3-4-16(18)19)2-5-20(17)29(27,28)25(12)15-6-7-23-21(26)10-15/h2-5,8-9,11-12,15,24,27-28H,6-7,10H2,1H3,(H,23,26)/t12-,15?/m1/s1
InChIKeyBRRNEPHNKJWKMT-KEKZHRQWSA-N
XLogP4.65
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one?
The IUPAC name of 4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one (CID 122529625) is 4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one.
What is the SMILES notation for 4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one?
The canonical SMILES for 4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one is C[C@@H]1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(O)(O)N1C1CCNC(=O)C1.
What is the InChIKey of 4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one?
The InChIKey is BRRNEPHNKJWKMT-KEKZHRQWSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-12-17-8-13(18-11-24-19-9-14(22)3-4-16(18)19)2-5-20(17)29(27,28)25(12)15-6-7-23-21(26)10-15/h2-5,8-9,11-12,15,24,27-28H,6-7,10H2,1H3,(H,23,26)/t12-,15?/m1/s1.
What are the key properties of 4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one?
4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one has a molecular weight of 415.49 g/mol, XLogP of 4.65, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one is sourced from PubChem (CID 122529625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).