1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate

C19H20N4O3S — CID 142760939

IUPAC1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate
SMILESCC(Cc1nsc(N(Cc2ccccc2)Cc2ccccc2)n1)O[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-15(26-23(24)25)12-18-20-19(27-21-18)22(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3
InChIKeyGVXUSWFJRRHKFR-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.88
Rot. Bonds9

About 1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate

1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate (PubChem CID 142760939) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate.

Molecular Properties

Compound Name1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate
PubChem CID142760939
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate
SMILESCC(Cc1nsc(N(Cc2ccccc2)Cc2ccccc2)n1)O[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-15(26-23(24)25)12-18-20-19(27-21-18)22(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3
InChIKeyGVXUSWFJRRHKFR-UHFFFAOYSA-N
XLogP3.88
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate?
The IUPAC name of 1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate (CID 142760939) is 1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate.
What is the SMILES notation for 1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate?
The canonical SMILES for 1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate is CC(Cc1nsc(N(Cc2ccccc2)Cc2ccccc2)n1)O[N+](=O)[O-].
What is the InChIKey of 1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate?
The InChIKey is GVXUSWFJRRHKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-15(26-23(24)25)12-18-20-19(27-21-18)22(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3.
What are the key properties of 1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate?
1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate has a molecular weight of 384.46 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dibenzylamino)-1,2,4-thiadiazol-3-yl]propan-2-yl nitrate is sourced from PubChem (CID 142760939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).