1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide

C15H17N3O3S — CID 752302

IUPAC1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C15H17N3O3S/c16-14(20)10-5-7-18(8-6-10)13(19)9-22-15-17-11-3-1-2-4-12(11)21-15/h1-4,10H,5-9H2,(H2,16,20)
InChIKeyAYFWEQNQGGQNCV-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.64
Rot. Bonds4

About 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide

1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide (PubChem CID 752302) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
PubChem CID752302
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C15H17N3O3S/c16-14(20)10-5-7-18(8-6-10)13(19)9-22-15-17-11-3-1-2-4-12(11)21-15/h1-4,10H,5-9H2,(H2,16,20)
InChIKeyAYFWEQNQGGQNCV-UHFFFAOYSA-N
XLogP1.64
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide (CID 752302) is 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CSc2nc3ccccc3o2)CC1.
What is the InChIKey of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide?
The InChIKey is AYFWEQNQGGQNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c16-14(20)10-5-7-18(8-6-10)13(19)9-22-15-17-11-3-1-2-4-12(11)21-15/h1-4,10H,5-9H2,(H2,16,20).
What are the key properties of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide?
1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 752302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).