N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine

C14H14F2N2O2S — CID 106362708

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
SMILESFC1(F)Oc2ccc(NC3=NC4CCCC4CS3)cc2O1
InChIInChI=1S/C14H14F2N2O2S/c15-14(16)19-11-5-4-9(6-12(11)20-14)17-13-18-10-3-1-2-8(10)7-21-13/h4-6,8,10H,1-3,7H2,(H,17,18)
InChIKeyHAHOXTZIHGSEGR-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.69
Rot. Bonds1

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine (PubChem CID 106362708) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
PubChem CID106362708
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
SMILESFC1(F)Oc2ccc(NC3=NC4CCCC4CS3)cc2O1
InChIInChI=1S/C14H14F2N2O2S/c15-14(16)19-11-5-4-9(6-12(11)20-14)17-13-18-10-3-1-2-8(10)7-21-13/h4-6,8,10H,1-3,7H2,(H,17,18)
InChIKeyHAHOXTZIHGSEGR-UHFFFAOYSA-N
XLogP3.69
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine (CID 106362708) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine is FC1(F)Oc2ccc(NC3=NC4CCCC4CS3)cc2O1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
The InChIKey is HAHOXTZIHGSEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c15-14(16)19-11-5-4-9(6-12(11)20-14)17-13-18-10-3-1-2-8(10)7-21-13/h4-6,8,10H,1-3,7H2,(H,17,18).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine has a molecular weight of 312.34 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine is sourced from PubChem (CID 106362708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).