3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane

C11H15FN2S — CID 83128831

IUPAC3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane
SMILESCC1CCNC(c2ccc(F)cn2)CS1
InChIInChI=1S/C11H15FN2S/c1-8-4-5-13-11(7-15-8)10-3-2-9(12)6-14-10/h2-3,6,8,11,13H,4-5,7H2,1H3
InChIKeyCBCQUIRYXQITQY-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.38
Rot. Bonds1

About 3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane

3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane (PubChem CID 83128831) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane
PubChem CID83128831
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane
SMILESCC1CCNC(c2ccc(F)cn2)CS1
InChIInChI=1S/C11H15FN2S/c1-8-4-5-13-11(7-15-8)10-3-2-9(12)6-14-10/h2-3,6,8,11,13H,4-5,7H2,1H3
InChIKeyCBCQUIRYXQITQY-UHFFFAOYSA-N
XLogP2.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane?
The IUPAC name of 3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane (CID 83128831) is 3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane?
The canonical SMILES for 3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane is CC1CCNC(c2ccc(F)cn2)CS1.
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane?
The InChIKey is CBCQUIRYXQITQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c1-8-4-5-13-11(7-15-8)10-3-2-9(12)6-14-10/h2-3,6,8,11,13H,4-5,7H2,1H3.
What are the key properties of 3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane?
3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane has a molecular weight of 226.32 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane is sourced from PubChem (CID 83128831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).