1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide

C19H20N4O4S — CID 39701795

IUPAC1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(C(=O)CSc3nc4ccccc4o3)CC2)no1
InChIInChI=1S/C19H20N4O4S/c1-12-10-16(22-27-12)21-18(25)13-6-8-23(9-7-13)17(24)11-28-19-20-14-4-2-3-5-15(14)26-19/h2-5,10,13H,6-9,11H2,1H3,(H,21,22,25)
InChIKeyWESXKKRZVZGTLD-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.09
Rot. Bonds5

About 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide

1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide (PubChem CID 39701795) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
PubChem CID39701795
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(C(=O)CSc3nc4ccccc4o3)CC2)no1
InChIInChI=1S/C19H20N4O4S/c1-12-10-16(22-27-12)21-18(25)13-6-8-23(9-7-13)17(24)11-28-19-20-14-4-2-3-5-15(14)26-19/h2-5,10,13H,6-9,11H2,1H3,(H,21,22,25)
InChIKeyWESXKKRZVZGTLD-UHFFFAOYSA-N
XLogP3.09
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide (CID 39701795) is 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide is Cc1cc(NC(=O)C2CCN(C(=O)CSc3nc4ccccc4o3)CC2)no1.
What is the InChIKey of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?
The InChIKey is WESXKKRZVZGTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-12-10-16(22-27-12)21-18(25)13-6-8-23(9-7-13)17(24)11-28-19-20-14-4-2-3-5-15(14)26-19/h2-5,10,13H,6-9,11H2,1H3,(H,21,22,25).
What are the key properties of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?
1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 39701795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).