N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide

C21H23N3O3S — CID 1092450

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide
SMILESCOc1ccc(CCNc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1OC
InChIInChI=1S/C21H23N3O3S/c1-14(25)23-17-7-5-16(6-8-17)18-13-28-21(24-18)22-11-10-15-4-9-19(26-2)20(12-15)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyBJOFZEVMXDLZOG-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.44
Rot. Bonds8

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide (PubChem CID 1092450) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide
PubChem CID1092450
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide
SMILESCOc1ccc(CCNc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1OC
InChIInChI=1S/C21H23N3O3S/c1-14(25)23-17-7-5-16(6-8-17)18-13-28-21(24-18)22-11-10-15-4-9-19(26-2)20(12-15)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyBJOFZEVMXDLZOG-UHFFFAOYSA-N
XLogP4.44
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide (CID 1092450) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide is COc1ccc(CCNc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1OC.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide?
The InChIKey is BJOFZEVMXDLZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14(25)23-17-7-5-16(6-8-17)18-13-28-21(24-18)22-11-10-15-4-9-19(26-2)20(12-15)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-thiazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 1092450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).