N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C14H21N3O2S — CID 3635556

IUPACN-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)NC1CCCCCCC1
InChIInChI=1S/C14H21N3O2S/c18-12-8-9-15-14(17-12)20-10-13(19)16-11-6-4-2-1-3-5-7-11/h8-9,11H,1-7,10H2,(H,16,19)(H,15,17,18)
InChIKeyPEIBIFCQIWWXQF-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.09
Rot. Bonds4

About N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3635556) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3635556
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)NC1CCCCCCC1
InChIInChI=1S/C14H21N3O2S/c18-12-8-9-15-14(17-12)20-10-13(19)16-11-6-4-2-1-3-5-7-11/h8-9,11H,1-7,10H2,(H,16,19)(H,15,17,18)
InChIKeyPEIBIFCQIWWXQF-UHFFFAOYSA-N
XLogP2.09
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 3635556) is N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nccc(=O)[nH]1)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PEIBIFCQIWWXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c18-12-8-9-15-14(17-12)20-10-13(19)16-11-6-4-2-1-3-5-7-11/h8-9,11H,1-7,10H2,(H,16,19)(H,15,17,18).
What are the key properties of N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 295.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3635556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).