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

C24H27N3O3S — CID 46948394

IUPAC3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(-c2csc(C(NC(C)=O)c3cccc(OC)c3)n2)c1
InChIInChI=1S/C24H27N3O3S/c1-5-27(6-2)24(29)19-11-7-9-17(13-19)21-15-31-23(26-21)22(25-16(3)28)18-10-8-12-20(14-18)30-4/h7-15,22H,5-6H2,1-4H3,(H,25,28)
InChIKeyHCJNLXWAGJQZKJ-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.53
Rot. Bonds8

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

3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide (PubChem CID 46948394) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide
PubChem CID46948394
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(-c2csc(C(NC(C)=O)c3cccc(OC)c3)n2)c1
InChIInChI=1S/C24H27N3O3S/c1-5-27(6-2)24(29)19-11-7-9-17(13-19)21-15-31-23(26-21)22(25-16(3)28)18-10-8-12-20(14-18)30-4/h7-15,22H,5-6H2,1-4H3,(H,25,28)
InChIKeyHCJNLXWAGJQZKJ-UHFFFAOYSA-N
XLogP4.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide?
The IUPAC name of 3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide (CID 46948394) is 3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide?
The canonical SMILES for 3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(-c2csc(C(NC(C)=O)c3cccc(OC)c3)n2)c1.
What is the InChIKey of 3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide?
The InChIKey is HCJNLXWAGJQZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-27(6-2)24(29)19-11-7-9-17(13-19)21-15-31-23(26-21)22(25-16(3)28)18-10-8-12-20(14-18)30-4/h7-15,22H,5-6H2,1-4H3,(H,25,28).
What are the key properties of 3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide?
3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide has a molecular weight of 437.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[acetamido-(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 46948394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).