N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide

C8H10FN5O3S — CID 66629484

IUPACN-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCN1COCN(Cc2cnc(F)s2)C1=N[N+](=O)[O-]
InChIInChI=1S/C8H10FN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3
InChIKeyZJJOMXXMONTXEH-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.51
Rot. Bonds3

About N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide

N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide (PubChem CID 66629484) has the molecular formula C8H10FN5O3S and a molecular weight of 275.26 g/mol. Its IUPAC name is N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide.

Molecular Properties

Compound NameN-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
PubChem CID66629484
Molecular FormulaC8H10FN5O3S
Molecular Weight275.26 g/mol
Exact Mass275.05
IUPAC NameN-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCN1COCN(Cc2cnc(F)s2)C1=N[N+](=O)[O-]
InChIInChI=1S/C8H10FN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3
InChIKeyZJJOMXXMONTXEH-UHFFFAOYSA-N
XLogP0.51
TPSA84.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The IUPAC name of N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide (CID 66629484) is N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide.
What is the SMILES notation for N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The canonical SMILES for N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide is CN1COCN(Cc2cnc(F)s2)C1=N[N+](=O)[O-].
What is the InChIKey of N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The InChIKey is ZJJOMXXMONTXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3.
What are the key properties of N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide has a molecular weight of 275.26 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide is sourced from PubChem (CID 66629484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).