1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea

C21H22FN5OS — CID 18771919

IUPAC1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cccc(CN2CCCCC2)n1)Nc1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C21H22FN5OS/c22-16-7-4-6-15(12-16)20-24-19(14-29-20)26-21(28)25-18-9-5-8-17(23-18)13-27-10-2-1-3-11-27/h4-9,12,14H,1-3,10-11,13H2,(H2,23,25,26,28)
InChIKeyWHZKQODLTPMKCG-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.97
Rot. Bonds5

About 1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea

1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea (PubChem CID 18771919) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea
PubChem CID18771919
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cccc(CN2CCCCC2)n1)Nc1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C21H22FN5OS/c22-16-7-4-6-15(12-16)20-24-19(14-29-20)26-21(28)25-18-9-5-8-17(23-18)13-27-10-2-1-3-11-27/h4-9,12,14H,1-3,10-11,13H2,(H2,23,25,26,28)
InChIKeyWHZKQODLTPMKCG-UHFFFAOYSA-N
XLogP4.97
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea (CID 18771919) is 1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea is O=C(Nc1cccc(CN2CCCCC2)n1)Nc1csc(-c2cccc(F)c2)n1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea?
The InChIKey is WHZKQODLTPMKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c22-16-7-4-6-15(12-16)20-24-19(14-29-20)26-21(28)25-18-9-5-8-17(23-18)13-27-10-2-1-3-11-27/h4-9,12,14H,1-3,10-11,13H2,(H2,23,25,26,28).
What are the key properties of 1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea?
1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea has a molecular weight of 411.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-3-[6-(piperidin-1-ylmethyl)-2-pyridinyl]urea is sourced from PubChem (CID 18771919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).