4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one

C22H26N2O3S — CID 68682913

IUPAC4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
SMILESCOc1ccc(CCNc2c(-c3ccccc3)sn(C(C)C)c2=O)cc1OC
InChIInChI=1S/C22H26N2O3S/c1-15(2)24-22(25)20(21(28-24)17-8-6-5-7-9-17)23-13-12-16-10-11-18(26-3)19(14-16)27-4/h5-11,14-15,23H,12-13H2,1-4H3
InChIKeyHZOUFYRPHSBWHM-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.83
Rot. Bonds8

About 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one

4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one (PubChem CID 68682913) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
PubChem CID68682913
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
SMILESCOc1ccc(CCNc2c(-c3ccccc3)sn(C(C)C)c2=O)cc1OC
InChIInChI=1S/C22H26N2O3S/c1-15(2)24-22(25)20(21(28-24)17-8-6-5-7-9-17)23-13-12-16-10-11-18(26-3)19(14-16)27-4/h5-11,14-15,23H,12-13H2,1-4H3
InChIKeyHZOUFYRPHSBWHM-UHFFFAOYSA-N
XLogP4.83
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
CID 90979984
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CID 1420402
3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551524
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135511625
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine
CID 57009511
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
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CID 6620516
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)propan-2-amine
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CID 43823384
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-propan-2-ylphenyl)pyrazin-2-one
CID 46337598
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one (CID 68682913) is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one is COc1ccc(CCNc2c(-c3ccccc3)sn(C(C)C)c2=O)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
The InChIKey is HZOUFYRPHSBWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(2)24-22(25)20(21(28-24)17-8-6-5-7-9-17)23-13-12-16-10-11-18(26-3)19(14-16)27-4/h5-11,14-15,23H,12-13H2,1-4H3.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one has a molecular weight of 398.53 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one is sourced from PubChem (CID 68682913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).