N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide

C21H21FN2O2S — CID 46944195

IUPACN,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide
SMILESCCN(CC)C(=O)c1cccc(-c2csc(C(O)c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H21FN2O2S/c1-3-24(4-2)21(26)16-7-5-6-15(12-16)18-13-27-20(23-18)19(25)14-8-10-17(22)11-9-14/h5-13,19,25H,3-4H2,1-2H3
InChIKeyDKVLVEVVCOGMDI-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.51
Rot. Bonds6

About N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide

N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide (PubChem CID 46944195) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide
PubChem CID46944195
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC NameN,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide
SMILESCCN(CC)C(=O)c1cccc(-c2csc(C(O)c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H21FN2O2S/c1-3-24(4-2)21(26)16-7-5-6-15(12-16)18-13-27-20(23-18)19(25)14-8-10-17(22)11-9-14/h5-13,19,25H,3-4H2,1-2H3
InChIKeyDKVLVEVVCOGMDI-UHFFFAOYSA-N
XLogP4.51
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide (CID 46944195) is N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide is CCN(CC)C(=O)c1cccc(-c2csc(C(O)c3ccc(F)cc3)n2)c1.
What is the InChIKey of N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide?
The InChIKey is DKVLVEVVCOGMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-3-24(4-2)21(26)16-7-5-6-15(12-16)18-13-27-20(23-18)19(25)14-8-10-17(22)11-9-14/h5-13,19,25H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide?
N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 384.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[2-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 46944195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).