(2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone

C21H27FN4O2S — CID 100646336

IUPAC(2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
SMILESCN1CCN(Cc2nc(C3(O)CCN(C(=O)c4ccccc4F)CC3)cs2)CC1
InChIInChI=1S/C21H27FN4O2S/c1-24-10-12-25(13-11-24)14-19-23-18(15-29-19)21(28)6-8-26(9-7-21)20(27)16-4-2-3-5-17(16)22/h2-5,15,28H,6-14H2,1H3
InChIKeyDQPOTQBQPYRKMW-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.15
Rot. Bonds4

About (2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone

(2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (PubChem CID 100646336) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
PubChem CID100646336
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name(2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
SMILESCN1CCN(Cc2nc(C3(O)CCN(C(=O)c4ccccc4F)CC3)cs2)CC1
InChIInChI=1S/C21H27FN4O2S/c1-24-10-12-25(13-11-24)14-19-23-18(15-29-19)21(28)6-8-26(9-7-21)20(27)16-4-2-3-5-17(16)22/h2-5,15,28H,6-14H2,1H3
InChIKeyDQPOTQBQPYRKMW-UHFFFAOYSA-N
XLogP2.15
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone (CID 100646336) is (2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone is CN1CCN(Cc2nc(C3(O)CCN(C(=O)c4ccccc4F)CC3)cs2)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
The InChIKey is DQPOTQBQPYRKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-24-10-12-25(13-11-24)14-19-23-18(15-29-19)21(28)6-8-26(9-7-21)20(27)16-4-2-3-5-17(16)22/h2-5,15,28H,6-14H2,1H3.
What are the key properties of (2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone?
(2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone has a molecular weight of 418.54 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-hydroxy-4-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 100646336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).