3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide

C20H21N3O2S2 — CID 47038110

IUPAC3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(-c2csc(-c3cccc(C(N)=O)c3)n2)s1
InChIInChI=1S/C20H21N3O2S2/c1-20(2,3)19(25)22-10-14-7-8-16(27-14)15-11-26-18(23-15)13-6-4-5-12(9-13)17(21)24/h4-9,11H,10H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyKTVKNPAVAPOKBA-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.30
Rot. Bonds5

About 3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide

3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 47038110) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide
PubChem CID47038110
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(-c2csc(-c3cccc(C(N)=O)c3)n2)s1
InChIInChI=1S/C20H21N3O2S2/c1-20(2,3)19(25)22-10-14-7-8-16(27-14)15-11-26-18(23-15)13-6-4-5-12(9-13)17(21)24/h4-9,11H,10H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyKTVKNPAVAPOKBA-UHFFFAOYSA-N
XLogP4.30
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide (CID 47038110) is 3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide is CC(C)(C)C(=O)NCc1ccc(-c2csc(-c3cccc(C(N)=O)c3)n2)s1.
What is the InChIKey of 3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is KTVKNPAVAPOKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-20(2,3)19(25)22-10-14-7-8-16(27-14)15-11-26-18(23-15)13-6-4-5-12(9-13)17(21)24/h4-9,11H,10H2,1-3H3,(H2,21,24)(H,22,25).
What are the key properties of 3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide?
3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 399.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 47038110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).