2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide

C20H23N5O2S — CID 31017622

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide
SMILESCn1ccnc1SCCNC(=O)c1coc(CN2CCc3ccccc3C2)n1
InChIInChI=1S/C20H23N5O2S/c1-24-10-7-22-20(24)28-11-8-21-19(26)17-14-27-18(23-17)13-25-9-6-15-4-2-3-5-16(15)12-25/h2-5,7,10,14H,6,8-9,11-13H2,1H3,(H,21,26)
InChIKeyMNIZGNPXHJPAIR-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.49
Rot. Bonds7

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 31017622) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide
PubChem CID31017622
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide
SMILESCn1ccnc1SCCNC(=O)c1coc(CN2CCc3ccccc3C2)n1
InChIInChI=1S/C20H23N5O2S/c1-24-10-7-22-20(24)28-11-8-21-19(26)17-14-27-18(23-17)13-25-9-6-15-4-2-3-5-16(15)12-25/h2-5,7,10,14H,6,8-9,11-13H2,1H3,(H,21,26)
InChIKeyMNIZGNPXHJPAIR-UHFFFAOYSA-N
XLogP2.49
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 26408229
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
CID 131930231
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 26394249
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-(2-pyrazol-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 25276442
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2-oxazole-5-carboxamide
CID 77098246
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 56707163
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 95204810
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39969915
methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate
CID 92641138
2-[[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 92986274
2-[(4-benzylpiperidin-1-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850917
2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide
CID 42396338

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide (CID 31017622) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide is Cn1ccnc1SCCNC(=O)c1coc(CN2CCc3ccccc3C2)n1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is MNIZGNPXHJPAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-24-10-7-22-20(24)28-11-8-21-19(26)17-14-27-18(23-17)13-25-9-6-15-4-2-3-5-16(15)12-25/h2-5,7,10,14H,6,8-9,11-13H2,1H3,(H,21,26).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 31017622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).