2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C17H18N4O2S — CID 3000032

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCCC2c2nc3ccccc3s2)no1
InChIInChI=1S/C17H18N4O2S/c1-11-9-15(20-23-11)19-16(22)10-21-8-4-6-13(21)17-18-12-5-2-3-7-14(12)24-17/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,19,20,22)
InChIKeyVGVYFKHXNMROQR-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.37
Rot. Bonds4

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3000032) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID3000032
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCCC2c2nc3ccccc3s2)no1
InChIInChI=1S/C17H18N4O2S/c1-11-9-15(20-23-11)19-16(22)10-21-8-4-6-13(21)17-18-12-5-2-3-7-14(12)24-17/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,19,20,22)
InChIKeyVGVYFKHXNMROQR-UHFFFAOYSA-N
XLogP3.37
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3000032) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CN2CCCC2c2nc3ccccc3s2)no1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is VGVYFKHXNMROQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11-9-15(20-23-11)19-16(22)10-21-8-4-6-13(21)17-18-12-5-2-3-7-14(12)24-17/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,19,20,22).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 342.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3000032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).