3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C29H29F5N4O5S2 — CID 121302175

IUPAC3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CC(F)(F)C2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C29H29F5N4O5S2/c1-4-21(29(32,33)34)38-45(41,42)20-10-9-18(16-7-5-6-8-17(16)20)23-19(11-15-12-28(30,31)13-15)35-25(44-23)24-37-36-22(43-24)14-27(2,3)26(39)40/h5-10,15,21,38H,4,11-14H2,1-3H3,(H,39,40)/t21-/m0/s1
InChIKeyNOVIXRXAXWVBKB-NRFANRHFSA-N
MW672.70 g/mol
LogP6.87
Rot. Bonds11

About 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302175) has the molecular formula C29H29F5N4O5S2 and a molecular weight of 672.70 g/mol. Its IUPAC name is 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121302175
Molecular FormulaC29H29F5N4O5S2
Molecular Weight672.70 g/mol
Exact Mass672.15
IUPAC Name3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CC(F)(F)C2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C29H29F5N4O5S2/c1-4-21(29(32,33)34)38-45(41,42)20-10-9-18(16-7-5-6-8-17(16)20)23-19(11-15-12-28(30,31)13-15)35-25(44-23)24-37-36-22(43-24)14-27(2,3)26(39)40/h5-10,15,21,38H,4,11-14H2,1-3H3,(H,39,40)/t21-/m0/s1
InChIKeyNOVIXRXAXWVBKB-NRFANRHFSA-N
XLogP6.87
TPSA135.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.70
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302077
3-[5-[4-(2-methoxy-2-methylpropyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302124
3-[5-[4-(cyclobutylmethyl)-5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302137
3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302210
methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate
CID 121310139
3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121313323
2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide
CID 121308364
3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(4-fluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121303861
3-[5-[5-[2,3-dichloro-4-[methylidene-oxo-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-λ6-sulfanyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 157260319
3-[5-[4-(cyclobutylmethyl)-5-[4-[(1S)-1-(3,3-dimethylmorpholin-4-yl)ethyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121311792
3-[5-[4-(cyclobutylmethyl)-5-[2-(trifluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]sulfanylphenyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 163463002
3-[5-[5-[2,3-dichloro-4-[[(2S)-1-fluorobutan-2-yl]sulfamoyl]phenyl]-4-[(3,3-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121313340

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302175) is 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CC(F)(F)C2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NOVIXRXAXWVBKB-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29F5N4O5S2/c1-4-21(29(32,33)34)38-45(41,42)20-10-9-18(16-7-5-6-8-17(16)20)23-19(11-15-12-28(30,31)13-15)35-25(44-23)24-37-36-22(43-24)14-27(2,3)26(39)40/h5-10,15,21,38H,4,11-14H2,1-3H3,(H,39,40)/t21-/m0/s1.
What are the key properties of 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 672.70 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).