3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline

C14H17FN4O2S — CID 84592277

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
SMILESO=S1(=O)CCN(c2cc(NCc3ncc[nH]3)ccc2F)CC1
InChIInChI=1S/C14H17FN4O2S/c15-12-2-1-11(18-10-14-16-3-4-17-14)9-13(12)19-5-7-22(20,21)8-6-19/h1-4,9,18H,5-8,10H2,(H,16,17)
InChIKeyOIIMDPYUBJMQJE-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.40
Rot. Bonds4

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline

3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline (PubChem CID 84592277) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
PubChem CID84592277
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
SMILESO=S1(=O)CCN(c2cc(NCc3ncc[nH]3)ccc2F)CC1
InChIInChI=1S/C14H17FN4O2S/c15-12-2-1-11(18-10-14-16-3-4-17-14)9-13(12)19-5-7-22(20,21)8-6-19/h1-4,9,18H,5-8,10H2,(H,16,17)
InChIKeyOIIMDPYUBJMQJE-UHFFFAOYSA-N
XLogP1.40
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline (CID 84592277) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline is O=S1(=O)CCN(c2cc(NCc3ncc[nH]3)ccc2F)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline?
The InChIKey is OIIMDPYUBJMQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c15-12-2-1-11(18-10-14-16-3-4-17-14)9-13(12)19-5-7-22(20,21)8-6-19/h1-4,9,18H,5-8,10H2,(H,16,17).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline has a molecular weight of 324.38 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-(1H-imidazol-2-ylmethyl)aniline is sourced from PubChem (CID 84592277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).