N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide

C20H26N4O5S — CID 135986072

IUPACN-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide
SMILESCN(C(=O)CCCOc1ccc2nc3n(c(=O)c2c1)CS(=O)(=O)N3)C1CCCCC1
InChIInChI=1S/C20H26N4O5S/c1-23(14-6-3-2-4-7-14)18(25)8-5-11-29-15-9-10-17-16(12-15)19(26)24-13-30(27,28)22-20(24)21-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,21,22)
InChIKeyZVDSOLRKEJKCGJ-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.06
Rot. Bonds6

About N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide

N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide (PubChem CID 135986072) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide
PubChem CID135986072
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC NameN-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide
SMILESCN(C(=O)CCCOc1ccc2nc3n(c(=O)c2c1)CS(=O)(=O)N3)C1CCCCC1
InChIInChI=1S/C20H26N4O5S/c1-23(14-6-3-2-4-7-14)18(25)8-5-11-29-15-9-10-17-16(12-15)19(26)24-13-30(27,28)22-20(24)21-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,21,22)
InChIKeyZVDSOLRKEJKCGJ-UHFFFAOYSA-N
XLogP2.06
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide?
The IUPAC name of N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide (CID 135986072) is N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide?
The canonical SMILES for N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide is CN(C(=O)CCCOc1ccc2nc3n(c(=O)c2c1)CS(=O)(=O)N3)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide?
The InChIKey is ZVDSOLRKEJKCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-23(14-6-3-2-4-7-14)18(25)8-5-11-29-15-9-10-17-16(12-15)19(26)24-13-30(27,28)22-20(24)21-17/h9-10,12,14H,2-8,11,13H2,1H3,(H,21,22).
What are the key properties of N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide?
N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide has a molecular weight of 434.52 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide is sourced from PubChem (CID 135986072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).