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

C24H30N4O3S — CID 67472621

IUPAC3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(CC(O)CO)C2
InChIInChI=1S/C24H30N4O3S/c1-14(2)31-22-7-5-16(10-21(22)25)23-26-27-24(32-23)20-6-4-17-11-28(12-18(30)13-29)9-8-19(17)15(20)3/h4-7,10,14,18,29-30H,8-9,11-13,25H2,1-3H3
InChIKeyYCCBBNOQGOMYAJ-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.26
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]propane-1,2-diol

3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol (PubChem CID 67472621) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 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]propane-1,2-diol.

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]propane-1,2-diol
PubChem CID67472621
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
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]propane-1,2-diol
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(CC(O)CO)C2
InChIInChI=1S/C24H30N4O3S/c1-14(2)31-22-7-5-16(10-21(22)25)23-26-27-24(32-23)20-6-4-17-11-28(12-18(30)13-29)9-8-19(17)15(20)3/h4-7,10,14,18,29-30H,8-9,11-13,25H2,1-3H3
InChIKeyYCCBBNOQGOMYAJ-UHFFFAOYSA-N
XLogP3.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.26
H-Bond Donors ≤ 53
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 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
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]propane-1,2-diol (CID 67472621) 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]propane-1,2-diol.
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]propane-1,2-diol?
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]propane-1,2-diol is Cc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(CC(O)CO)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]propane-1,2-diol?
The InChIKey is YCCBBNOQGOMYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-14(2)31-22-7-5-16(10-21(22)25)23-26-27-24(32-23)20-6-4-17-11-28(12-18(30)13-29)9-8-19(17)15(20)3/h4-7,10,14,18,29-30H,8-9,11-13,25H2,1-3H3.
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]propane-1,2-diol?
3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol has a molecular weight of 454.60 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]propane-1,2-diol is sourced from PubChem (CID 67472621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).