N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide

C21H23N3O2S — CID 46948523

IUPACN,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide
SMILESCCN(CC)C(=O)c1cccc(-c2csc(C(C)(O)c3ccncc3)n2)c1
InChIInChI=1S/C21H23N3O2S/c1-4-24(5-2)19(25)16-8-6-7-15(13-16)18-14-27-20(23-18)21(3,26)17-9-11-22-12-10-17/h6-14,26H,4-5H2,1-3H3
InChIKeyPHVHEHHJRDHHCV-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.94
Rot. Bonds6

About N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide

N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide (PubChem CID 46948523) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide
PubChem CID46948523
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide
SMILESCCN(CC)C(=O)c1cccc(-c2csc(C(C)(O)c3ccncc3)n2)c1
InChIInChI=1S/C21H23N3O2S/c1-4-24(5-2)19(25)16-8-6-7-15(13-16)18-14-27-20(23-18)21(3,26)17-9-11-22-12-10-17/h6-14,26H,4-5H2,1-3H3
InChIKeyPHVHEHHJRDHHCV-UHFFFAOYSA-N
XLogP3.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide (CID 46948523) is N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide is CCN(CC)C(=O)c1cccc(-c2csc(C(C)(O)c3ccncc3)n2)c1.
What is the InChIKey of N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is PHVHEHHJRDHHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-24(5-2)19(25)16-8-6-7-15(13-16)18-14-27-20(23-18)21(3,26)17-9-11-22-12-10-17/h6-14,26H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide?
N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 381.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 46948523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).