N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide

C21H30FN3O2S — CID 70294226

IUPACN-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N(CC1CSC(N2CCCC(CO)C2)=N1)c1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2S/c1-21(2,3)19(27)25(18-8-6-16(22)7-9-18)12-17-14-28-20(23-17)24-10-4-5-15(11-24)13-26/h6-9,15,17,26H,4-5,10-14H2,1-3H3
InChIKeyYYNLJMIGPQDGQA-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.38
Rot. Bonds4

About N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide

N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 70294226) has the molecular formula C21H30FN3O2S and a molecular weight of 407.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide
PubChem CID70294226
Molecular FormulaC21H30FN3O2S
Molecular Weight407.56 g/mol
Exact Mass407.20
IUPAC NameN-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N(CC1CSC(N2CCCC(CO)C2)=N1)c1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2S/c1-21(2,3)19(27)25(18-8-6-16(22)7-9-18)12-17-14-28-20(23-17)24-10-4-5-15(11-24)13-26/h6-9,15,17,26H,4-5,10-14H2,1-3H3
InChIKeyYYNLJMIGPQDGQA-UHFFFAOYSA-N
XLogP3.38
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide (CID 70294226) is N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N(CC1CSC(N2CCCC(CO)C2)=N1)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is YYNLJMIGPQDGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2S/c1-21(2,3)19(27)25(18-8-6-16(22)7-9-18)12-17-14-28-20(23-17)24-10-4-5-15(11-24)13-26/h6-9,15,17,26H,4-5,10-14H2,1-3H3.
What are the key properties of N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide?
N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 407.56 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[[2-[3-(hydroxymethyl)piperidin-1-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 70294226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).