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

C23H28N4O2S — CID 67472630

IUPAC2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(CCO)C2
InChIInChI=1S/C23H28N4O2S/c1-14(2)29-21-7-5-16(12-20(21)24)22-25-26-23(30-22)19-6-4-17-13-27(10-11-28)9-8-18(17)15(19)3/h4-7,12,14,28H,8-11,13,24H2,1-3H3
InChIKeyOWCPJMCLGVLZAG-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.90
Rot. Bonds6

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

2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol (PubChem CID 67472630) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol.

Molecular Properties

Compound Name2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
PubChem CID67472630
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(CCO)C2
InChIInChI=1S/C23H28N4O2S/c1-14(2)29-21-7-5-16(12-20(21)24)22-25-26-23(30-22)19-6-4-17-13-27(10-11-28)9-8-18(17)15(19)3/h4-7,12,14,28H,8-11,13,24H2,1-3H3
InChIKeyOWCPJMCLGVLZAG-UHFFFAOYSA-N
XLogP3.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.90
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 2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
The IUPAC name of 2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol (CID 67472630) is 2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol.
What is the SMILES notation for 2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
The canonical SMILES for 2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol is Cc1c(-c2nnc(-c3ccc(OC(C)C)c(N)c3)s2)ccc2c1CCN(CCO)C2.
What is the InChIKey of 2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
The InChIKey is OWCPJMCLGVLZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-14(2)29-21-7-5-16(12-20(21)24)22-25-26-23(30-22)19-6-4-17-13-27(10-11-28)9-8-18(17)15(19)3/h4-7,12,14,28H,8-11,13,24H2,1-3H3.
What are the key properties of 2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol?
2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol has a molecular weight of 424.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol is sourced from PubChem (CID 67472630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).