2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde

C24H23F3N4O2S — CID 162093555

IUPAC2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCNCC4)s2)cc1C#N.O=CC(F)(F)F
InChIInChI=1S/C22H22N4OS.C2HF3O/c1-14(2)27-20-6-5-18(12-19(20)13-23)22-26-25-21(28-22)17-4-3-15-7-9-24-10-8-16(15)11-17;3-2(4,5)1-6/h3-6,11-12,14,24H,7-10H2,1-2H3;1H
InChIKeyZDYBHMBNONXPDX-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.97
Rot. Bonds4

About 2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde

2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 162093555) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde
PubChem CID162093555
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCNCC4)s2)cc1C#N.O=CC(F)(F)F
InChIInChI=1S/C22H22N4OS.C2HF3O/c1-14(2)27-20-6-5-18(12-19(20)13-23)22-26-25-21(28-22)17-4-3-15-7-9-24-10-8-16(15)11-17;3-2(4,5)1-6/h3-6,11-12,14,24H,7-10H2,1-2H3;1H
InChIKeyZDYBHMBNONXPDX-UHFFFAOYSA-N
XLogP4.97
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde (CID 162093555) is 2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde is CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCNCC4)s2)cc1C#N.O=CC(F)(F)F.
What is the InChIKey of 2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde?
The InChIKey is ZDYBHMBNONXPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS.C2HF3O/c1-14(2)27-20-6-5-18(12-19(20)13-23)22-26-25-21(28-22)17-4-3-15-7-9-24-10-8-16(15)11-17;3-2(4,5)1-6/h3-6,11-12,14,24H,7-10H2,1-2H3;1H.
What are the key properties of 2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde?
2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 488.54 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162093555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).