5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C19H22FN3O4S — CID 153379937

IUPAC5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(OCCN4CCCCC4)cc3c2F)S(=O)N1
InChIInChI=1S/C19H22FN3O4S/c20-18-15-11-14(27-9-8-22-6-2-1-3-7-22)5-4-13(15)10-16(24)19(18)23-12-17(25)21-28(23)26/h4-5,10-11,24H,1-3,6-9,12H2,(H,21,25)
InChIKeyYJINYGHKEQSYDE-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.06
Rot. Bonds5

About 5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 153379937) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID153379937
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(OCCN4CCCCC4)cc3c2F)S(=O)N1
InChIInChI=1S/C19H22FN3O4S/c20-18-15-11-14(27-9-8-22-6-2-1-3-7-22)5-4-13(15)10-16(24)19(18)23-12-17(25)21-28(23)26/h4-5,10-11,24H,1-3,6-9,12H2,(H,21,25)
InChIKeyYJINYGHKEQSYDE-UHFFFAOYSA-N
XLogP2.06
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-(2-aminoethoxy)-1-fluoro-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 156798349
5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 153379912
5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 156799011
5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 156506650
2,7-bis(3-piperidin-1-ylpropoxy)phenanthren-9-ol
CID 91179253
4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-N-methylbutanamide
CID 153379955
1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]butan-1-one
CID 30266
5-[1-fluoro-3-hydroxy-7-(2-hydroxypropoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485028
4-benzyl-6-(2-piperidin-1-ylethoxy)naphthalen-2-ol
CID 70081124
5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485010
5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900699
4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid
CID 170052315

Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 153379937) is 5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(OCCN4CCCCC4)cc3c2F)S(=O)N1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YJINYGHKEQSYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c20-18-15-11-14(27-9-8-22-6-2-1-3-7-22)5-4-13(15)10-16(24)19(18)23-12-17(25)21-28(23)26/h4-5,10-11,24H,1-3,6-9,12H2,(H,21,25).
What are the key properties of 5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 407.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 153379937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).