5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline

C27H34N4O3S — CID 67472722

IUPAC5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C3COC(C)(C)OC3)CC4)s2)cc1N
InChIInChI=1S/C27H34N4O3S/c1-17(2)34-24-8-7-21(14-23(24)28)26-30-29-25(35-26)20-6-5-18-9-11-31(12-10-19(18)13-20)22-15-32-27(3,4)33-16-22/h5-8,13-14,17,22H,9-12,15-16,28H2,1-4H3
InChIKeyFMLSGEWOQRCODT-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.79
Rot. Bonds5

About 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline

5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline (PubChem CID 67472722) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline.

Molecular Properties

Compound Name5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline
PubChem CID67472722
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C3COC(C)(C)OC3)CC4)s2)cc1N
InChIInChI=1S/C27H34N4O3S/c1-17(2)34-24-8-7-21(14-23(24)28)26-30-29-25(35-26)20-6-5-18-9-11-31(12-10-19(18)13-20)22-15-32-27(3,4)33-16-22/h5-8,13-14,17,22H,9-12,15-16,28H2,1-4H3
InChIKeyFMLSGEWOQRCODT-UHFFFAOYSA-N
XLogP4.79
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline?
The IUPAC name of 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline (CID 67472722) is 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline.
What is the SMILES notation for 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline?
The canonical SMILES for 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline is CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C3COC(C)(C)OC3)CC4)s2)cc1N.
What is the InChIKey of 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline?
The InChIKey is FMLSGEWOQRCODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-17(2)34-24-8-7-21(14-23(24)28)26-30-29-25(35-26)20-6-5-18-9-11-31(12-10-19(18)13-20)22-15-32-27(3,4)33-16-22/h5-8,13-14,17,22H,9-12,15-16,28H2,1-4H3.
What are the key properties of 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline?
5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline has a molecular weight of 494.66 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(2,2-dimethyl-1,3-dioxan-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline is sourced from PubChem (CID 67472722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).