N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide

C15H18FN5O2S — CID 10126035

IUPACN-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cn(-c2ccc(N3CCS(=O)CC3)c(F)c2)nn1
InChIInChI=1S/C15H18FN5O2S/c1-11(22)17-9-12-10-21(19-18-12)13-2-3-15(14(16)8-13)20-4-6-24(23)7-5-20/h2-3,8,10H,4-7,9H2,1H3,(H,17,22)
InChIKeyVKEKRHUZHRQDTJ-UHFFFAOYSA-N
MW351.41 g/mol
LogP0.61
Rot. Bonds4

About N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide

N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide (PubChem CID 10126035) has the molecular formula C15H18FN5O2S and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
PubChem CID10126035
Molecular FormulaC15H18FN5O2S
Molecular Weight351.41 g/mol
Exact Mass351.12
IUPAC NameN-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cn(-c2ccc(N3CCS(=O)CC3)c(F)c2)nn1
InChIInChI=1S/C15H18FN5O2S/c1-11(22)17-9-12-10-21(19-18-12)13-2-3-15(14(16)8-13)20-4-6-24(23)7-5-20/h2-3,8,10H,4-7,9H2,1H3,(H,17,22)
InChIKeyVKEKRHUZHRQDTJ-UHFFFAOYSA-N
XLogP0.61
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide (CID 10126035) is N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide is CC(=O)NCc1cn(-c2ccc(N3CCS(=O)CC3)c(F)c2)nn1.
What is the InChIKey of N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide?
The InChIKey is VKEKRHUZHRQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O2S/c1-11(22)17-9-12-10-21(19-18-12)13-2-3-15(14(16)8-13)20-4-6-24(23)7-5-20/h2-3,8,10H,4-7,9H2,1H3,(H,17,22).
What are the key properties of N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide?
N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide has a molecular weight of 351.41 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 10126035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).