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

C7H8ClN5O3S — CID 136985349

IUPACN-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESO=[N+]([O-])N=C1NCOCN1Cc1cnc(Cl)s1
InChIInChI=1S/C7H8ClN5O3S/c8-6-9-1-5(17-6)2-12-4-16-3-10-7(12)11-13(14)15/h1H,2-4H2,(H,10,11)
InChIKeyLOXCNVOJGRNBFX-UHFFFAOYSA-N
MW277.69 g/mol
LogP0.68
Rot. Bonds3

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

N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide (PubChem CID 136985349) has the molecular formula C7H8ClN5O3S and a molecular weight of 277.69 g/mol. Its IUPAC name is N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide.

Molecular Properties

Compound NameN-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
PubChem CID136985349
Molecular FormulaC7H8ClN5O3S
Molecular Weight277.69 g/mol
Exact Mass277.00
IUPAC NameN-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESO=[N+]([O-])N=C1NCOCN1Cc1cnc(Cl)s1
InChIInChI=1S/C7H8ClN5O3S/c8-6-9-1-5(17-6)2-12-4-16-3-10-7(12)11-13(14)15/h1H,2-4H2,(H,10,11)
InChIKeyLOXCNVOJGRNBFX-UHFFFAOYSA-N
XLogP0.68
TPSA92.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 50.68
H-Bond Donors ≤ 51
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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Related Compounds

(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide
CID 135852985
(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-thiadiazinan-4-ylidene]nitramide
CID 177454770
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778494
(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide;(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 172949263
N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide
CID 72584491
N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 139664871
(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide
CID 88935776
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethyl-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 23391936
(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane
CID 148723683
N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide
CID 72613182
(NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 20643182
(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine
CID 22946078

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
The IUPAC name of N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide (CID 136985349) is N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide.
What is the SMILES notation for N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
The canonical SMILES for N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide is O=[N+]([O-])N=C1NCOCN1Cc1cnc(Cl)s1.
What is the InChIKey of N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
The InChIKey is LOXCNVOJGRNBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O3S/c8-6-9-1-5(17-6)2-12-4-16-3-10-7(12)11-13(14)15/h1H,2-4H2,(H,10,11).
What are the key properties of N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide has a molecular weight of 277.69 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide is sourced from PubChem (CID 136985349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).