3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol

C24H30N4O2S — CID 67472673

IUPAC3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(CCCO)C2
InChIInChI=1S/C24H30N4O2S/c1-15(2)30-22-8-6-17(13-21(22)25)23-26-27-24(31-23)20-7-5-18-14-28(10-4-12-29)11-9-19(18)16(20)3/h5-8,13,15,29H,4,9-12,14,25H2,1-3H3
InChIKeyHQRRIAGEOCEUTQ-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.29
Rot. Bonds7

About 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol

3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol (PubChem CID 67472673) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
PubChem CID67472673
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(CCCO)C2
InChIInChI=1S/C24H30N4O2S/c1-15(2)30-22-8-6-17(13-21(22)25)23-26-27-24(31-23)20-7-5-18-14-28(10-4-12-29)11-9-19(18)16(20)3/h5-8,13,15,29H,4,9-12,14,25H2,1-3H3
InChIKeyHQRRIAGEOCEUTQ-UHFFFAOYSA-N
XLogP4.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?
The IUPAC name of 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol (CID 67472673) is 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?
The canonical SMILES for 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol is Cc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(CCCO)C2.
What is the InChIKey of 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?
The InChIKey is HQRRIAGEOCEUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-15(2)30-22-8-6-17(13-21(22)25)23-26-27-24(31-23)20-7-5-18-14-28(10-4-12-29)11-9-19(18)16(20)3/h5-8,13,15,29H,4,9-12,14,25H2,1-3H3.
What are the key properties of 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?
3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol has a molecular weight of 438.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol is sourced from PubChem (CID 67472673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).