4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide

C21H16N6O4S — CID 118322799

IUPAC4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3nc(C(=O)c4nnc(NC5CCNC5=O)o4)sc3c2)cc1
InChIInChI=1S/C21H16N6O4S/c22-17(29)11-3-1-10(2-4-11)12-5-6-13-15(9-12)32-20(24-13)16(28)19-26-27-21(31-19)25-14-7-8-23-18(14)30/h1-6,9,14H,7-8H2,(H2,22,29)(H,23,30)(H,25,27)
InChIKeyDTNFNXNSXOCCMD-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.98
Rot. Bonds6

About 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide

4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide (PubChem CID 118322799) has the molecular formula C21H16N6O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide
PubChem CID118322799
Molecular FormulaC21H16N6O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Name4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3nc(C(=O)c4nnc(NC5CCNC5=O)o4)sc3c2)cc1
InChIInChI=1S/C21H16N6O4S/c22-17(29)11-3-1-10(2-4-11)12-5-6-13-15(9-12)32-20(24-13)16(28)19-26-27-21(31-19)25-14-7-8-23-18(14)30/h1-6,9,14H,7-8H2,(H2,22,29)(H,23,30)(H,25,27)
InChIKeyDTNFNXNSXOCCMD-UHFFFAOYSA-N
XLogP1.98
TPSA153.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide (CID 118322799) is 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide is NC(=O)c1ccc(-c2ccc3nc(C(=O)c4nnc(NC5CCNC5=O)o4)sc3c2)cc1.
What is the InChIKey of 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is DTNFNXNSXOCCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O4S/c22-17(29)11-3-1-10(2-4-11)12-5-6-13-15(9-12)32-20(24-13)16(28)19-26-27-21(31-19)25-14-7-8-23-18(14)30/h1-6,9,14H,7-8H2,(H2,22,29)(H,23,30)(H,25,27).
What are the key properties of 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide?
4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 448.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(2-oxopyrrolidin-3-yl)amino]-1,3,4-oxadiazole-2-carbonyl]-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 118322799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).