(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid

C22H20FN3O2S — CID 51680805

IUPAC(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H20FN3O2S/c23-14-7-8-15-16(11-24-18(15)10-14)20(22(27)28)26-9-3-4-13(12-26)21-25-17-5-1-2-6-19(17)29-21/h1-2,5-8,10-11,13,20,24H,3-4,9,12H2,(H,27,28)/t13-,20-/m0/s1
InChIKeyBUFRXMXROUJKMO-RBZFPXEDSA-N
MW409.49 g/mol
LogP4.92
Rot. Bonds4

About (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid

(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid (PubChem CID 51680805) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
PubChem CID51680805
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H20FN3O2S/c23-14-7-8-15-16(11-24-18(15)10-14)20(22(27)28)26-9-3-4-13(12-26)21-25-17-5-1-2-6-19(17)29-21/h1-2,5-8,10-11,13,20,24H,3-4,9,12H2,(H,27,28)/t13-,20-/m0/s1
InChIKeyBUFRXMXROUJKMO-RBZFPXEDSA-N
XLogP4.92
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 51695825
3-[(R)-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-carboxymethyl]-1-methylindole-5-carboxylic acid
CID 100831396
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482222
(2R)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482213
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 39340993
(2S)-2-(6-fluoro-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126778
2-(6-fluoro-1H-indol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 42652475
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135928225
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 17428236
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9378088
2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 25399378
4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9223935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The IUPAC name of (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid (CID 51680805) is (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid is O=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The InChIKey is BUFRXMXROUJKMO-RBZFPXEDSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c23-14-7-8-15-16(11-24-18(15)10-14)20(22(27)28)26-9-3-4-13(12-26)21-25-17-5-1-2-6-19(17)29-21/h1-2,5-8,10-11,13,20,24H,3-4,9,12H2,(H,27,28)/t13-,20-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid has a molecular weight of 409.49 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 51680805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).