2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

C21H21N3O4S — CID 16914936

IUPAC2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2csc(NC(=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-27-17-9-8-14(12-18(17)28-2)10-11-22-20(26)16-13-29-21(23-16)24-19(25)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyFROXHHGNHHXOCY-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.39
Rot. Bonds8

About 2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 16914936) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID16914936
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2csc(NC(=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-27-17-9-8-14(12-18(17)28-2)10-11-22-20(26)16-13-29-21(23-16)24-19(25)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyFROXHHGNHHXOCY-UHFFFAOYSA-N
XLogP3.39
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 16914936) is 2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is COc1ccc(CCNC(=O)c2csc(NC(=O)c3ccccc3)n2)cc1OC.
What is the InChIKey of 2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FROXHHGNHHXOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-27-17-9-8-14(12-18(17)28-2)10-11-22-20(26)16-13-29-21(23-16)24-19(25)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 16914936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).