2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C28H24F2N4O4S — CID 138591502

IUPAC2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cncc(F)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3nc4c(F)cc(C(=O)O)cc4s3)CC2)C1
InChIInChI=1S/C28H24F2N4O4S/c1-37-19-13-31-12-18(30)22(19)24-21(25(38-33-24)14-2-3-14)16-10-28(11-16)4-6-34(7-5-28)27-32-23-17(29)8-15(26(35)36)9-20(23)39-27/h8-10,12-14H,2-7,11H2,1H3,(H,35,36)
InChIKeyNPBTUYCXWNKOQF-UHFFFAOYSA-N
MW550.59 g/mol
LogP6.28
Rot. Bonds6

About 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 138591502) has the molecular formula C28H24F2N4O4S and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
PubChem CID138591502
Molecular FormulaC28H24F2N4O4S
Molecular Weight550.59 g/mol
Exact Mass550.15
IUPAC Name2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cncc(F)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3nc4c(F)cc(C(=O)O)cc4s3)CC2)C1
InChIInChI=1S/C28H24F2N4O4S/c1-37-19-13-31-12-18(30)22(19)24-21(25(38-33-24)14-2-3-14)16-10-28(11-16)4-6-34(7-5-28)27-32-23-17(29)8-15(26(35)36)9-20(23)39-27/h8-10,12-14H,2-7,11H2,1H3,(H,35,36)
InChIKeyNPBTUYCXWNKOQF-UHFFFAOYSA-N
XLogP6.28
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138591730
2-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138592001
3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
CID 142582527
5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
CID 167172474
6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid
CID 138591741
2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 162671675
2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 162491440
2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59054383
2-[(1S,5S)-3-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59054481
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 67984889
2-[7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-2-azaspiro[3.5]nonan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 162491366
2-[(5S)-3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 118421854

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 138591502) is 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is COc1cncc(F)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3nc4c(F)cc(C(=O)O)cc4s3)CC2)C1.
What is the InChIKey of 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is NPBTUYCXWNKOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O4S/c1-37-19-13-31-12-18(30)22(19)24-21(25(38-33-24)14-2-3-14)16-10-28(11-16)4-6-34(7-5-28)27-32-23-17(29)8-15(26(35)36)9-20(23)39-27/h8-10,12-14H,2-7,11H2,1H3,(H,35,36).
What are the key properties of 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?
2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 550.59 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-cyclopropyl-3-(3-fluoro-5-methoxy-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 138591502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).