2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C28H31FN4O3S — CID 67310043

IUPAC2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)c2csc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)CC1
InChIInChI=1S/C28H31FN4O3S/c1-36-25-5-3-2-4-24(25)31-14-16-33(17-15-31)28(35)23-19-37-27(30-23)21-10-12-32(13-11-21)26(34)18-20-6-8-22(29)9-7-20/h2-9,19,21H,10-18H2,1H3
InChIKeyORGVPQCVKRWSBW-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.20
Rot. Bonds6

About 2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 67310043) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID67310043
Molecular FormulaC28H31FN4O3S
Molecular Weight522.65 g/mol
Exact Mass522.21
IUPAC Name2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)c2csc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)CC1
InChIInChI=1S/C28H31FN4O3S/c1-36-25-5-3-2-4-24(25)31-14-16-33(17-15-31)28(35)23-19-37-27(30-23)21-10-12-32(13-11-21)26(34)18-20-6-8-22(29)9-7-20/h2-9,19,21H,10-18H2,1H3
InChIKeyORGVPQCVKRWSBW-UHFFFAOYSA-N
XLogP4.20
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 67310043) is 2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)c2csc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is ORGVPQCVKRWSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c1-36-25-5-3-2-4-24(25)31-14-16-33(17-15-31)28(35)23-19-37-27(30-23)21-10-12-32(13-11-21)26(34)18-20-6-8-22(29)9-7-20/h2-9,19,21H,10-18H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 522.65 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67310043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).