3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one

C27H21N5O3S — CID 90047699

IUPAC3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESO=C(c1nnc(N(Cc2ccccc2)C2CCNC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C27H21N5O3S/c33-23(26-29-20-12-11-19(15-22(20)36-26)18-9-5-2-6-10-18)25-30-31-27(35-25)32(21-13-14-28-24(21)34)16-17-7-3-1-4-8-17/h1-12,15,21H,13-14,16H2,(H,28,34)
InChIKeyNKMSTOZGZQAYIX-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.47
Rot. Bonds7

About 3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one

3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (PubChem CID 90047699) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
PubChem CID90047699
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC Name3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESO=C(c1nnc(N(Cc2ccccc2)C2CCNC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C27H21N5O3S/c33-23(26-29-20-12-11-19(15-22(20)36-26)18-9-5-2-6-10-18)25-30-31-27(35-25)32(21-13-14-28-24(21)34)16-17-7-3-1-4-8-17/h1-12,15,21H,13-14,16H2,(H,28,34)
InChIKeyNKMSTOZGZQAYIX-UHFFFAOYSA-N
XLogP4.47
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one
CID 90047695
(2S)-2-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]cyclopentan-1-one
CID 118473136
(5-ethyl-1,3,4-oxadiazol-2-yl)-(6-phenyl-1,3-benzothiazol-2-yl)methanone
CID 144589062
4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide
CID 118322799
4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 118322784
(3S)-3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]oxolan-2-one
CID 118461337
[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone
CID 118322813
[5-(oxolan-3-ylamino)-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
CID 118322830
[5-[1-(2,2-dimethylpropyl)azetidin-3-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
CID 90057970
tris(5-[[5-[6-(4-fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylpyrrolidine-2,4-dione);tris(5-methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2,4-dione)
CID 160961360
[5-[1-(4-methylphenyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-(6-phenyl-1,3-benzothiazol-2-yl)methanone
CID 118473106
3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
CID 90047651

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The IUPAC name of 3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (CID 90047699) is 3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for 3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The canonical SMILES for 3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is O=C(c1nnc(N(Cc2ccccc2)C2CCNC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of 3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The InChIKey is NKMSTOZGZQAYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c33-23(26-29-20-12-11-19(15-22(20)36-26)18-9-5-2-6-10-18)25-30-31-27(35-25)32(21-13-14-28-24(21)34)16-17-7-3-1-4-8-17/h1-12,15,21H,13-14,16H2,(H,28,34).
What are the key properties of 3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one has a molecular weight of 495.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 90047699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).