3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione

C15H21N3O3S — CID 82257492

IUPAC3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(CC(C)NCCN2C(=O)CSC2=O)cc1N
InChIInChI=1S/C15H21N3O3S/c1-10(7-11-3-4-13(21-2)12(16)8-11)17-5-6-18-14(19)9-22-15(18)20/h3-4,8,10,17H,5-7,9,16H2,1-2H3
InChIKeyKGOYWNREHCWOTF-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.49
Rot. Bonds7

About 3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione

3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 82257492) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID82257492
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(CC(C)NCCN2C(=O)CSC2=O)cc1N
InChIInChI=1S/C15H21N3O3S/c1-10(7-11-3-4-13(21-2)12(16)8-11)17-5-6-18-14(19)9-22-15(18)20/h3-4,8,10,17H,5-7,9,16H2,1-2H3
InChIKeyKGOYWNREHCWOTF-UHFFFAOYSA-N
XLogP1.49
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[2-(2-morpholin-4-ylethylamino)propyl]aniline
CID 82257448
2-methoxy-5-[2-(2-methoxyethylamino)propyl]aniline
CID 82257458
2-methoxy-5-[2-(2-methylpropylamino)propyl]aniline
CID 82257431
2-methoxy-5-[2-(methylamino)propyl]aniline
CID 82257468
1-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]propan-2-ol
CID 82257433
2-methoxy-5-[2-(prop-2-enylamino)propyl]aniline
CID 82257442
2-methoxy-5-[2-[(4-methylphenyl)methylamino]propyl]aniline
CID 82257453
2-methoxy-5-[2-[(4-methoxyphenyl)methylamino]propyl]aniline
CID 82257451
N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 119164926
N-[1-(3-amino-4-methoxyphenyl)propan-2-yl]cyclooctanamine
CID 82257445
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methoxybenzamide
CID 60857890
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione (CID 82257492) is 3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione is COc1ccc(CC(C)NCCN2C(=O)CSC2=O)cc1N.
What is the InChIKey of 3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KGOYWNREHCWOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-10(7-11-3-4-13(21-2)12(16)8-11)17-5-6-18-14(19)9-22-15(18)20/h3-4,8,10,17H,5-7,9,16H2,1-2H3.
What are the key properties of 3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione?
3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 323.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 82257492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).