2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide

C27H32F4N4O2S — CID 24896412

IUPAC2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCCOc1ccc(N(C(=O)CN(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C27H32F4N4O2S/c1-4-5-6-7-8-9-15-37-22-13-12-20(16-21(22)27(29,30)31)35(23(36)18-34(2)3)26-33-24(25(28)38-26)19-11-10-14-32-17-19/h10-14,16-17H,4-9,15,18H2,1-3H3
InChIKeyVMTAHBBRIJCDHF-UHFFFAOYSA-N
MW552.64 g/mol
LogP7.33
Rot. Bonds13

About 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide

2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 24896412) has the molecular formula C27H32F4N4O2S and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide
PubChem CID24896412
Molecular FormulaC27H32F4N4O2S
Molecular Weight552.64 g/mol
Exact Mass552.22
IUPAC Name2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCCOc1ccc(N(C(=O)CN(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C27H32F4N4O2S/c1-4-5-6-7-8-9-15-37-22-13-12-20(16-21(22)27(29,30)31)35(23(36)18-34(2)3)26-33-24(25(28)38-26)19-11-10-14-32-17-19/h10-14,16-17H,4-9,15,18H2,1-3H3
InChIKeyVMTAHBBRIJCDHF-UHFFFAOYSA-N
XLogP7.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylphenoxy)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 2539487
2-[4-[4-(4-Fluorophenyl)-2-thiazolyl]-1-piperazinyl]-1-[4-(4-methoxyphenyl)-1-piperazinyl]ethanone
CID 3223626
2-((4-(difluoromethoxy)phenyl)amino)-N-(pyridin-3-ylmethyl)thiazole-4-carboxamide
CID 30860192
N-[4-(4-fluorophenyl)thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide
CID 16734868
methyl 2-[N-[4-(4-fluorophenyl)thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxo-acetate
CID 24895866
2-(dimethylamino)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-[4-(3-pyridyl)thiazol-2-yl]acetamide
CID 24895869
1-[4-Pentoxy-3-(trifluoromethyl)phenyl]-1-[4-(3-pyridyl)thiazol-2-yl]urea
CID 24895921
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-[4-(3-pyridyl)thiazol-2-yl]formamide
CID 24895922
2-hydroxy-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-[4-(3-pyridyl)thiazol-2-yl]acetamide
CID 24896021
1-[4-(4-Fluorophenyl)thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
CID 24896070
1-[4-(2-Methyl-3-pyridyl)thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
CID 24896071
3-Ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-[4-(3-pyridyl)thiazol-2-yl]urea
CID 24896115

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide (CID 24896412) is 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide is CCCCCCCCOc1ccc(N(C(=O)CN(C)C)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VMTAHBBRIJCDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N4O2S/c1-4-5-6-7-8-9-15-37-22-13-12-20(16-21(22)27(29,30)31)35(23(36)18-34(2)3)26-33-24(25(28)38-26)19-11-10-14-32-17-19/h10-14,16-17H,4-9,15,18H2,1-3H3.
What are the key properties of 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 552.64 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24896412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).