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

C9H11ClN4O3S — CID 72613182

IUPACN-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide
SMILESCN1COCC(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O3S/c1-13-5-17-4-6(8(13)12-14(15)16)2-7-3-11-9(10)18-7/h3,6H,2,4-5H2,1H3
InChIKeyMVQUTKKWOQKZPY-UHFFFAOYSA-N
MW290.73 g/mol
LogP1.46
Rot. Bonds3

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

N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide (PubChem CID 72613182) has the molecular formula C9H11ClN4O3S and a molecular weight of 290.73 g/mol. Its IUPAC name is N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide.

Molecular Properties

Compound NameN-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide
PubChem CID72613182
Molecular FormulaC9H11ClN4O3S
Molecular Weight290.73 g/mol
Exact Mass290.02
IUPAC NameN-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide
SMILESCN1COCC(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O3S/c1-13-5-17-4-6(8(13)12-14(15)16)2-7-3-11-9(10)18-7/h3,6H,2,4-5H2,1H3
InChIKeyMVQUTKKWOQKZPY-UHFFFAOYSA-N
XLogP1.46
TPSA80.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 51.46
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-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide?
The IUPAC name of N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide (CID 72613182) is N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide.
What is the SMILES notation for N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide?
The canonical SMILES for N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide is CN1COCC(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-].
What is the InChIKey of N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide?
The InChIKey is MVQUTKKWOQKZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O3S/c1-13-5-17-4-6(8(13)12-14(15)16)2-7-3-11-9(10)18-7/h3,6H,2,4-5H2,1H3.
What are the key properties of N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide?
N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide has a molecular weight of 290.73 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide is sourced from PubChem (CID 72613182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).