2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C14H16N4OS2 — CID 42968538

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(Sc1nnc(N)s1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H16N4OS2/c1-9(20-14-17-16-13(15)21-14)12(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5,9H,6-8H2,1H3,(H2,15,16)
InChIKeyFDNOASVCQGEMCU-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.19
Rot. Bonds3

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 42968538) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID42968538
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(Sc1nnc(N)s1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H16N4OS2/c1-9(20-14-17-16-13(15)21-14)12(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5,9H,6-8H2,1H3,(H2,15,16)
InChIKeyFDNOASVCQGEMCU-UHFFFAOYSA-N
XLogP2.19
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819311
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 97063569
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42092955
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
CID 41157144
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324175
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylpropan-1-one
CID 42988656
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702
(2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8513279
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7181859

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 42968538) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CC(Sc1nnc(N)s1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is FDNOASVCQGEMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-9(20-14-17-16-13(15)21-14)12(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5,9H,6-8H2,1H3,(H2,15,16).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 320.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 42968538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).