1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea

C21H26N4O3S — CID 78879918

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
SMILESO=C(NCCN1CCc2ccccc2C1)Nc1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C21H26N4O3S/c26-21(22-10-13-24-12-9-17-5-1-2-6-18(17)16-24)23-19-7-3-8-20(15-19)25-11-4-14-29(25,27)28/h1-3,5-8,15H,4,9-14,16H2,(H2,22,23,26)
InChIKeySGKNRVPTXLTAJG-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.41
Rot. Bonds5

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea (PubChem CID 78879918) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
PubChem CID78879918
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
SMILESO=C(NCCN1CCc2ccccc2C1)Nc1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C21H26N4O3S/c26-21(22-10-13-24-12-9-17-5-1-2-6-18(17)16-24)23-19-7-3-8-20(15-19)25-11-4-14-29(25,27)28/h1-3,5-8,15H,4,9-14,16H2,(H2,22,23,26)
InChIKeySGKNRVPTXLTAJG-UHFFFAOYSA-N
XLogP2.41
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 86830727
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 50744738
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94686442
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide
CID 7638744
N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methoxyethyl)oxamide
CID 7638922
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea
CID 86847003
2-(4-benzylpiperazin-1-yl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 112824184
4-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide
CID 22690097
2-(1,3-dioxoisoindol-2-yl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 7483167
N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 45494621
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-oxo-2-piperidin-1-ylacetamide
CID 45493330
(2R)-2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
CID 119289907

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea (CID 78879918) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea is O=C(NCCN1CCc2ccccc2C1)Nc1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
The InChIKey is SGKNRVPTXLTAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c26-21(22-10-13-24-12-9-17-5-1-2-6-18(17)16-24)23-19-7-3-8-20(15-19)25-11-4-14-29(25,27)28/h1-3,5-8,15H,4,9-14,16H2,(H2,22,23,26).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea has a molecular weight of 414.53 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea is sourced from PubChem (CID 78879918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).