[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C30H30F2N4O2S — CID 42665362

IUPAC[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2csc(CN(Cc3ccc(F)cc3)Cc3ccccc3F)n2)CC1
InChIInChI=1S/C30H30F2N4O2S/c1-38-28-9-5-4-8-27(28)35-14-16-36(17-15-35)30(37)26-21-39-29(33-26)20-34(18-22-10-12-24(31)13-11-22)19-23-6-2-3-7-25(23)32/h2-13,21H,14-20H2,1H3
InChIKeyAAAOQMJHIKSLLD-UHFFFAOYSA-N
MW548.66 g/mol
LogP5.59
Rot. Bonds9

About [2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 42665362) has the molecular formula C30H30F2N4O2S and a molecular weight of 548.66 g/mol. Its IUPAC name is [2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID42665362
Molecular FormulaC30H30F2N4O2S
Molecular Weight548.66 g/mol
Exact Mass548.21
IUPAC Name[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2csc(CN(Cc3ccc(F)cc3)Cc3ccccc3F)n2)CC1
InChIInChI=1S/C30H30F2N4O2S/c1-38-28-9-5-4-8-27(28)35-14-16-36(17-15-35)30(37)26-21-39-29(33-26)20-34(18-22-10-12-24(31)13-11-22)19-23-6-2-3-7-25(23)32/h2-13,21H,14-20H2,1H3
InChIKeyAAAOQMJHIKSLLD-UHFFFAOYSA-N
XLogP5.59
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032515
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 4608212
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 25355761
[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1030923
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 5056659
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4219827
(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032422
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 3410216
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 42665353
2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3402813
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46124830
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 42665362) is [2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2csc(CN(Cc3ccc(F)cc3)Cc3ccccc3F)n2)CC1.
What is the InChIKey of [2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is AAAOQMJHIKSLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O2S/c1-38-28-9-5-4-8-27(28)35-14-16-36(17-15-35)30(37)26-21-39-29(33-26)20-34(18-22-10-12-24(31)13-11-22)19-23-6-2-3-7-25(23)32/h2-13,21H,14-20H2,1H3.
What are the key properties of [2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 548.66 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42665362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).