N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H16N6O2S — CID 2471447

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccncc1
InChIInChI=1S/C16H16N6O2S/c1-3-8-22-15(12-4-6-17-7-5-12)19-20-16(22)25-10-14(23)18-13-9-11(2)24-21-13/h3-7,9H,1,8,10H2,2H3,(H,18,21,23)
InChIKeyMZBSWOFNWIIBME-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.55
Rot. Bonds7

About N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2471447) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2471447
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccncc1
InChIInChI=1S/C16H16N6O2S/c1-3-8-22-15(12-4-6-17-7-5-12)19-20-16(22)25-10-14(23)18-13-9-11(2)24-21-13/h3-7,9H,1,8,10H2,2H3,(H,18,21,23)
InChIKeyMZBSWOFNWIIBME-UHFFFAOYSA-N
XLogP2.55
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2471447) is N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccncc1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MZBSWOFNWIIBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-3-8-22-15(12-4-6-17-7-5-12)19-20-16(22)25-10-14(23)18-13-9-11(2)24-21-13/h3-7,9H,1,8,10H2,2H3,(H,18,21,23).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 356.41 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2471447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).