3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide

C25H29N3O3S — CID 46944192

IUPAC3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(-c2csc(C(C)(NC(C)=O)c3ccc(OC)cc3)n2)c1
InChIInChI=1S/C25H29N3O3S/c1-6-28(7-2)23(30)19-10-8-9-18(15-19)22-16-32-24(26-22)25(4,27-17(3)29)20-11-13-21(31-5)14-12-20/h8-16H,6-7H2,1-5H3,(H,27,29)
InChIKeyFZWUJQKXNUEDKA-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.70
Rot. Bonds8

About 3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide

3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide (PubChem CID 46944192) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide
PubChem CID46944192
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(-c2csc(C(C)(NC(C)=O)c3ccc(OC)cc3)n2)c1
InChIInChI=1S/C25H29N3O3S/c1-6-28(7-2)23(30)19-10-8-9-18(15-19)22-16-32-24(26-22)25(4,27-17(3)29)20-11-13-21(31-5)14-12-20/h8-16H,6-7H2,1-5H3,(H,27,29)
InChIKeyFZWUJQKXNUEDKA-UHFFFAOYSA-N
XLogP4.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide?
The IUPAC name of 3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide (CID 46944192) is 3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide?
The canonical SMILES for 3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(-c2csc(C(C)(NC(C)=O)c3ccc(OC)cc3)n2)c1.
What is the InChIKey of 3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide?
The InChIKey is FZWUJQKXNUEDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-6-28(7-2)23(30)19-10-8-9-18(15-19)22-16-32-24(26-22)25(4,27-17(3)29)20-11-13-21(31-5)14-12-20/h8-16H,6-7H2,1-5H3,(H,27,29).
What are the key properties of 3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide?
3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide has a molecular weight of 451.59 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-acetamido-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 46944192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).