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

C33H40N4O4S — CID 121311792

IUPAC3-[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
SMILESC[C@@H](c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c2ccccc12)N1CCOCC1(C)C
InChIInChI=1S/C33H40N4O4S/c1-20(37-15-16-40-19-33(37,4)5)22-13-14-25(24-12-7-6-11-23(22)24)28-26(17-21-9-8-10-21)34-30(42-28)29-36-35-27(41-29)18-32(2,3)31(38)39/h6-7,11-14,20-21H,8-10,15-19H2,1-5H3,(H,38,39)/t20-/m0/s1
InChIKeyOTZJTJRGEPMBCH-FQEVSTJZSA-N
MW588.77 g/mol
LogP7.18
Rot. Bonds9

About 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

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 (PubChem CID 121311792) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID121311792
Molecular FormulaC33H40N4O4S
Molecular Weight588.77 g/mol
Exact Mass588.28
IUPAC Name3-[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
SMILESC[C@@H](c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c2ccccc12)N1CCOCC1(C)C
InChIInChI=1S/C33H40N4O4S/c1-20(37-15-16-40-19-33(37,4)5)22-13-14-25(24-12-7-6-11-23(22)24)28-26(17-21-9-8-10-21)34-30(42-28)29-36-35-27(41-29)18-32(2,3)31(38)39/h6-7,11-14,20-21H,8-10,15-19H2,1-5H3,(H,38,39)/t20-/m0/s1
InChIKeyOTZJTJRGEPMBCH-FQEVSTJZSA-N
XLogP7.18
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c2ccccc12)N1CCOCC1(C)C.
What is the InChIKey of 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?
The InChIKey is OTZJTJRGEPMBCH-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-20(37-15-16-40-19-33(37,4)5)22-13-14-25(24-12-7-6-11-23(22)24)28-26(17-21-9-8-10-21)34-30(42-28)29-36-35-27(41-29)18-32(2,3)31(38)39/h6-7,11-14,20-21H,8-10,15-19H2,1-5H3,(H,38,39)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 588.77 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121311792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).