2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid

C29H26F2N4O3S — CID 46229991

IUPAC2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCC(=O)N1CCN(c2cc(-c3nc(C(c4ccc(F)cc4)c4ccc(F)cc4)sc3CC(=O)O)ccn2)CC1
InChIInChI=1S/C29H26F2N4O3S/c1-18(36)34-12-14-35(15-13-34)25-16-21(10-11-32-25)28-24(17-26(37)38)39-29(33-28)27(19-2-6-22(30)7-3-19)20-4-8-23(31)9-5-20/h2-11,16,27H,12-15,17H2,1H3,(H,37,38)
InChIKeyWEMDMVHBYVEMGI-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.96
Rot. Bonds7

About 2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid

2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229991) has the molecular formula C29H26F2N4O3S and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46229991
Molecular FormulaC29H26F2N4O3S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Name2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCC(=O)N1CCN(c2cc(-c3nc(C(c4ccc(F)cc4)c4ccc(F)cc4)sc3CC(=O)O)ccn2)CC1
InChIInChI=1S/C29H26F2N4O3S/c1-18(36)34-12-14-35(15-13-34)25-16-21(10-11-32-25)28-24(17-26(37)38)39-29(33-28)27(19-2-6-22(30)7-3-19)20-4-8-23(31)9-5-20/h2-11,16,27H,12-15,17H2,1H3,(H,37,38)
InChIKeyWEMDMVHBYVEMGI-UHFFFAOYSA-N
XLogP4.96
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid (CID 46229991) is 2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid is CC(=O)N1CCN(c2cc(-c3nc(C(c4ccc(F)cc4)c4ccc(F)cc4)sc3CC(=O)O)ccn2)CC1.
What is the InChIKey of 2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is WEMDMVHBYVEMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3S/c1-18(36)34-12-14-35(15-13-34)25-16-21(10-11-32-25)28-24(17-26(37)38)39-29(33-28)27(19-2-6-22(30)7-3-19)20-4-8-23(31)9-5-20/h2-11,16,27H,12-15,17H2,1H3,(H,37,38).
What are the key properties of 2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 548.62 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-2-[bis(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).