2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

C20H19N5O3S — CID 22424252

IUPAC2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n3nc(NCc4ccccc4)sc3nc2c1
InChIInChI=1S/C20H19N5O3S/c1-28-10-9-21-17(26)14-7-8-15-16(11-14)23-20-25(18(15)27)24-19(29-20)22-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,21,26)(H,22,24)
InChIKeyIDXQQLRLDHWBBZ-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.29
Rot. Bonds7

About 2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide (PubChem CID 22424252) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
PubChem CID22424252
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n3nc(NCc4ccccc4)sc3nc2c1
InChIInChI=1S/C20H19N5O3S/c1-28-10-9-21-17(26)14-7-8-15-16(11-14)23-20-25(18(15)27)24-19(29-20)22-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,21,26)(H,22,24)
InChIKeyIDXQQLRLDHWBBZ-UHFFFAOYSA-N
XLogP2.29
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The IUPAC name of 2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide (CID 22424252) is 2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide.
What is the SMILES notation for 2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The canonical SMILES for 2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide is COCCNC(=O)c1ccc2c(=O)n3nc(NCc4ccccc4)sc3nc2c1.
What is the InChIKey of 2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The InChIKey is IDXQQLRLDHWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-28-10-9-21-17(26)14-7-8-15-16(11-14)23-20-25(18(15)27)24-19(29-20)22-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,21,26)(H,22,24).
What are the key properties of 2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide is sourced from PubChem (CID 22424252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).