[(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium

C27H35N4O3S+ — CID 23647399

IUPAC[(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
SMILESCCCN(c1cc(/C=C\C2CC2C)cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)c1)S(C)(=O)=O
InChIInChI=1S/C27H34N4O3S/c1-5-13-31(35(4,32)33)24-16-21(11-12-22-14-19(22)2)15-23(17-24)25-29-30-26(34-25)27(3,28)18-20-9-7-6-8-10-20/h6-12,15-17,19,22H,5,13-14,18,28H2,1-4H3/p+1/b12-11-/t19?,22?,27-/m1/s1
InChIKeyATBRTKCWBKAENR-AHVFUXJKSA-O
MW495.67 g/mol
LogP4.28
Rot. Bonds10

About [(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium

[(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium (PubChem CID 23647399) has the molecular formula C27H35N4O3S+ and a molecular weight of 495.67 g/mol. Its IUPAC name is [(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
PubChem CID23647399
Molecular FormulaC27H35N4O3S+
Molecular Weight495.67 g/mol
Exact Mass495.24
IUPAC Name[(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
SMILESCCCN(c1cc(/C=C\C2CC2C)cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)c1)S(C)(=O)=O
InChIInChI=1S/C27H34N4O3S/c1-5-13-31(35(4,32)33)24-16-21(11-12-22-14-19(22)2)15-23(17-24)25-29-30-26(34-25)27(3,28)18-20-9-7-6-8-10-20/h6-12,15-17,19,22H,5,13-14,18,28H2,1-4H3/p+1/b12-11-/t19?,22?,27-/m1/s1
InChIKeyATBRTKCWBKAENR-AHVFUXJKSA-O
XLogP4.28
TPSA103.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11692473
(2R)-2-[5-(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-methylmethanesulfonamido)phenyl)-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-aminium
CID 23647397
N-{3-[5-(3-Propionylamino-phenyl)-[1,3,4]oxadiazol-2-yl]-phenyl}-propionamide
CID 1921194
N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(Z)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide
CID 11511585
N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 976675
N-cyclopropyl-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylamino]benzamide
CID 16296721
N-cyclopropyl-3-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]benzamide
CID 16299658
N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-methylpropanoyl)phenyl]-N-methylmethanesulfonamide
CID 11662513
(2R)-2-(5-{3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-aminium
CID 23647398
N-(3-(5-((R)-2-amino-1-(4-fluorophenyl)propan-2-yl)-1,3,4-oxadiazol-2-yl)-5-(2,2,2-trifluoro-1-((R)-1-(4-fluorophenyl)ethylamino)ethyl)phenyl)-N-methylmethanesulfonamide
CID 44433597
2-methyl-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 882875
N,N'-(1,3,4-oxadiazole-2,5-diyldibenzene-3,1-diyl)bis(3-methylbutanamide)
CID 1116731

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium?
The IUPAC name of [(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium (CID 23647399) is [(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium.
What is the SMILES notation for [(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium?
The canonical SMILES for [(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium is CCCN(c1cc(/C=C\C2CC2C)cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)c1)S(C)(=O)=O.
What is the InChIKey of [(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium?
The InChIKey is ATBRTKCWBKAENR-AHVFUXJKSA-O. The full InChI is InChI=1S/C27H34N4O3S/c1-5-13-31(35(4,32)33)24-16-21(11-12-22-14-19(22)2)15-23(17-24)25-29-30-26(34-25)27(3,28)18-20-9-7-6-8-10-20/h6-12,15-17,19,22H,5,13-14,18,28H2,1-4H3/p+1/b12-11-/t19?,22?,27-/m1/s1.
What are the key properties of [(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium?
[(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium has a molecular weight of 495.67 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-[3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-5-[methylsulfonyl(propyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium is sourced from PubChem (CID 23647399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).