1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea

C21H27FN4O2S — CID 56502656

IUPAC1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea
SMILESCC(C)c1nc(CC(=O)N2CCCC(CNC(=O)Nc3cccc(F)c3)C2)cs1
InChIInChI=1S/C21H27FN4O2S/c1-14(2)20-24-18(13-29-20)10-19(27)26-8-4-5-15(12-26)11-23-21(28)25-17-7-3-6-16(22)9-17/h3,6-7,9,13-15H,4-5,8,10-12H2,1-2H3,(H2,23,25,28)
InChIKeyRWEYGZIFPVEZMV-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.01
Rot. Bonds6

About 1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea

1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea (PubChem CID 56502656) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea
PubChem CID56502656
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea
SMILESCC(C)c1nc(CC(=O)N2CCCC(CNC(=O)Nc3cccc(F)c3)C2)cs1
InChIInChI=1S/C21H27FN4O2S/c1-14(2)20-24-18(13-29-20)10-19(27)26-8-4-5-15(12-26)11-23-21(28)25-17-7-3-6-16(22)9-17/h3,6-7,9,13-15H,4-5,8,10-12H2,1-2H3,(H2,23,25,28)
InChIKeyRWEYGZIFPVEZMV-UHFFFAOYSA-N
XLogP4.01
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
1-(3-fluorophenyl)-3-[[1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]piperidin-3-yl]methyl]urea
CID 56503164
1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 51134754
1-(3-fluorophenyl)-3-[[(3R)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 52522857
3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperidine-1-carboxamide
CID 146088648
1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 119950913
1-[3-(3-fluoroanilino)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 45222417
1-[(3R)-3-(3-fluoroanilino)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25447576
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 56503550

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea (CID 56502656) is 1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea is CC(C)c1nc(CC(=O)N2CCCC(CNC(=O)Nc3cccc(F)c3)C2)cs1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea?
The InChIKey is RWEYGZIFPVEZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-14(2)20-24-18(13-29-20)10-19(27)26-8-4-5-15(12-26)11-23-21(28)25-17-7-3-6-16(22)9-17/h3,6-7,9,13-15H,4-5,8,10-12H2,1-2H3,(H2,23,25,28).
What are the key properties of 1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea?
1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea has a molecular weight of 418.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea is sourced from PubChem (CID 56502656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).