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

C8H10ClN5O3S — CID 139664871

IUPACN-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCC(c1cnc(Cl)s1)N1COCNC1=N[N+](=O)[O-]
InChIInChI=1S/C8H10ClN5O3S/c1-5(6-2-10-7(9)18-6)13-4-17-3-11-8(13)12-14(15)16/h2,5H,3-4H2,1H3,(H,11,12)
InChIKeyJRETXPHGNMESHW-UHFFFAOYSA-N
MW291.72 g/mol
LogP1.24
Rot. Bonds3

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

N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide (PubChem CID 139664871) has the molecular formula C8H10ClN5O3S and a molecular weight of 291.72 g/mol. Its IUPAC name is N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide.

Molecular Properties

Compound NameN-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
PubChem CID139664871
Molecular FormulaC8H10ClN5O3S
Molecular Weight291.72 g/mol
Exact Mass291.02
IUPAC NameN-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCC(c1cnc(Cl)s1)N1COCNC1=N[N+](=O)[O-]
InChIInChI=1S/C8H10ClN5O3S/c1-5(6-2-10-7(9)18-6)13-4-17-3-11-8(13)12-14(15)16/h2,5H,3-4H2,1H3,(H,11,12)
InChIKeyJRETXPHGNMESHW-UHFFFAOYSA-N
XLogP1.24
TPSA92.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 51.24
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

N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 136985349
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778494
(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
N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide
CID 72613182
(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
2-chloro-5-(3-methylbutan-2-yl)-1,3-thiazole
CID 140919580
N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide
CID 72584491
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethyl-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 23391936
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778493
(NZ)-N-[1-(dimethoxymethyl)imidazolidin-2-ylidene]nitramide
CID 135588828
N-[1-[1-(oxolan-2-yl)ethyl]imidazolidin-2-ylidene]nitramide
CID 139703759

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
The IUPAC name of N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide (CID 139664871) is N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide.
What is the SMILES notation for N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
The canonical SMILES for N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide is CC(c1cnc(Cl)s1)N1COCNC1=N[N+](=O)[O-].
What is the InChIKey of N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
The InChIKey is JRETXPHGNMESHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5O3S/c1-5(6-2-10-7(9)18-6)13-4-17-3-11-8(13)12-14(15)16/h2,5H,3-4H2,1H3,(H,11,12).
What are the key properties of N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide has a molecular weight of 291.72 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-chloro-1,3-thiazol-5-yl)ethyl]-1,3,5-oxadiazinan-4-ylidene]nitramide is sourced from PubChem (CID 139664871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).