5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline

C27H34N4O3S — CID 67472669

IUPAC5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(C1COC(C)(C)OC1)C2
InChIInChI=1S/C27H34N4O3S/c1-16(2)34-24-9-7-18(12-23(24)28)25-29-30-26(35-25)22-8-6-19-13-31(11-10-21(19)17(22)3)20-14-32-27(4,5)33-15-20/h6-9,12,16,20H,10-11,13-15,28H2,1-5H3
InChIKeyXJVPOJABKLVTSY-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.06
Rot. Bonds5

About 5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline

5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline (PubChem CID 67472669) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline.

Molecular Properties

Compound Name5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline
PubChem CID67472669
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(C1COC(C)(C)OC1)C2
InChIInChI=1S/C27H34N4O3S/c1-16(2)34-24-9-7-18(12-23(24)28)25-29-30-26(35-25)22-8-6-19-13-31(11-10-21(19)17(22)3)20-14-32-27(4,5)33-15-20/h6-9,12,16,20H,10-11,13-15,28H2,1-5H3
InChIKeyXJVPOJABKLVTSY-UHFFFAOYSA-N
XLogP5.06
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline?
The IUPAC name of 5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline (CID 67472669) is 5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline.
What is the SMILES notation for 5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline?
The canonical SMILES for 5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline is Cc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(C1COC(C)(C)OC1)C2.
What is the InChIKey of 5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline?
The InChIKey is XJVPOJABKLVTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-16(2)34-24-9-7-18(12-23(24)28)25-29-30-26(35-25)22-8-6-19-13-31(11-10-21(19)17(22)3)20-14-32-27(4,5)33-15-20/h6-9,12,16,20H,10-11,13-15,28H2,1-5H3.
What are the key properties of 5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline?
5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline has a molecular weight of 494.66 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxyaniline is sourced from PubChem (CID 67472669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).