(3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H20N4O2S — CID 94796629

IUPAC(3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1nnc(CN2Cc3ccccc3C[C@@H]2C(=O)NC)s1
InChIInChI=1S/C16H20N4O2S/c1-3-22-16-19-18-14(23-16)10-20-9-12-7-5-4-6-11(12)8-13(20)15(21)17-2/h4-7,13H,3,8-10H2,1-2H3,(H,17,21)/t13-/m1/s1
InChIKeyBSRFNZYMLMXPML-CYBMUJFWSA-N
MW332.43 g/mol
LogP1.61
Rot. Bonds5

About (3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 94796629) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID94796629
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1nnc(CN2Cc3ccccc3C[C@@H]2C(=O)NC)s1
InChIInChI=1S/C16H20N4O2S/c1-3-22-16-19-18-14(23-16)10-20-9-12-7-5-4-6-11(12)8-13(20)15(21)17-2/h4-7,13H,3,8-10H2,1-2H3,(H,17,21)/t13-/m1/s1
InChIKeyBSRFNZYMLMXPML-CYBMUJFWSA-N
XLogP1.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47077883
(3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94032289
(3R)-N-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34202896
N-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47053628
(3S)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95265049
2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47021175
(3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146134234
(3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136583018
ethyl (4R)-4-(furan-2-yl)-6-[[(3R)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51724575
2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42944005
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692
(3R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34203188

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 94796629) is (3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1nnc(CN2Cc3ccccc3C[C@@H]2C(=O)NC)s1.
What is the InChIKey of (3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BSRFNZYMLMXPML-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-3-22-16-19-18-14(23-16)10-20-9-12-7-5-4-6-11(12)8-13(20)15(21)17-2/h4-7,13H,3,8-10H2,1-2H3,(H,17,21)/t13-/m1/s1.
What are the key properties of (3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 94796629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).