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

C21H17N5O3S — CID 90047731

IUPAC(3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESCN(c1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1)[C@H]1CCNC1=O
InChIInChI=1S/C21H17N5O3S/c1-26(15-9-10-22-18(15)28)21-25-24-19(29-21)17(27)20-23-14-8-7-13(11-16(14)30-20)12-5-3-2-4-6-12/h2-8,11,15H,9-10H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeyVVIYGZUHQXANCI-HNNXBMFYSA-N
MW419.47 g/mol
LogP2.90
Rot. Bonds5

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

(3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (PubChem CID 90047731) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is (3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
PubChem CID90047731
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name(3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESCN(c1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1)[C@H]1CCNC1=O
InChIInChI=1S/C21H17N5O3S/c1-26(15-9-10-22-18(15)28)21-25-24-19(29-21)17(27)20-23-14-8-7-13(11-16(14)30-20)12-5-3-2-4-6-12/h2-8,11,15H,9-10H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeyVVIYGZUHQXANCI-HNNXBMFYSA-N
XLogP2.90
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (CID 90047731) is (3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is CN(c1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1)[C@H]1CCNC1=O.
What is the InChIKey of (3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The InChIKey is VVIYGZUHQXANCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-26(15-9-10-22-18(15)28)21-25-24-19(29-21)17(27)20-23-14-8-7-13(11-16(14)30-20)12-5-3-2-4-6-12/h2-8,11,15H,9-10H2,1H3,(H,22,28)/t15-/m0/s1.
What are the key properties of (3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
(3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one has a molecular weight of 419.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 90047731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).