(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide

C10H15ClN6O2S — CID 88935776

IUPAC(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide
SMILESCN1CC(C)(N)CN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-]
InChIInChI=1S/C10H15ClN6O2S/c1-10(12)5-15(2)9(14-17(18)19)16(6-10)4-7-3-13-8(11)20-7/h3H,4-6,12H2,1-2H3/b14-9+
InChIKeyUJHHOVRKQFHIIP-NTEUORMPSA-N
MW318.79 g/mol
LogP0.81
Rot. Bonds3

About (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide

(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide (PubChem CID 88935776) has the molecular formula C10H15ClN6O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide
PubChem CID88935776
Molecular FormulaC10H15ClN6O2S
Molecular Weight318.79 g/mol
Exact Mass318.07
IUPAC Name(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide
SMILESCN1CC(C)(N)CN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-]
InChIInChI=1S/C10H15ClN6O2S/c1-10(12)5-15(2)9(14-17(18)19)16(6-10)4-7-3-13-8(11)20-7/h3H,4-6,12H2,1-2H3/b14-9+
InChIKeyUJHHOVRKQFHIIP-NTEUORMPSA-N
XLogP0.81
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 50.81
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'}

Analyze (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide (CID 88935776) is (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide is CN1CC(C)(N)CN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-].
What is the InChIKey of (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide?
The InChIKey is UJHHOVRKQFHIIP-NTEUORMPSA-N. The full InChI is InChI=1S/C10H15ClN6O2S/c1-10(12)5-15(2)9(14-17(18)19)16(6-10)4-7-3-13-8(11)20-7/h3H,4-6,12H2,1-2H3/b14-9+.
What are the key properties of (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide?
(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide has a molecular weight of 318.79 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide is sourced from PubChem (CID 88935776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).