4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide

C20H16ClN5O2S — CID 123385796

IUPAC4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCC(NC(=O)c1nsnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H16ClN5O2S/c1-11(23-19(27)17-18(22)25-29-24-17)15-10-12-6-5-9-14(21)16(12)20(28)26(15)13-7-3-2-4-8-13/h2-11H,1H3,(H2,22,25)(H,23,27)
InChIKeyJPUIUPUCTOMFHU-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.57
Rot. Bonds4

About 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide

4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 123385796) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
PubChem CID123385796
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCC(NC(=O)c1nsnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H16ClN5O2S/c1-11(23-19(27)17-18(22)25-29-24-17)15-10-12-6-5-9-14(21)16(12)20(28)26(15)13-7-3-2-4-8-13/h2-11H,1H3,(H2,22,25)(H,23,27)
InChIKeyJPUIUPUCTOMFHU-UHFFFAOYSA-N
XLogP3.57
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide with MolForge

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Related Compounds

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3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide (CID 123385796) is 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide is CC(NC(=O)c1nsnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is JPUIUPUCTOMFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c1-11(23-19(27)17-18(22)25-29-24-17)15-10-12-6-5-9-14(21)16(12)20(28)26(15)13-7-3-2-4-8-13/h2-11H,1H3,(H2,22,25)(H,23,27).
What are the key properties of 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide?
4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 425.90 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 123385796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).