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

C27H26F4N4O2S2 — CID 24896322

IUPAC2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)CC(=O)N(c1ccc(OCCCCc2cccs2)c(C(F)(F)F)c1)c1nc(-c2cccnc2)c(F)s1
InChIInChI=1S/C27H26F4N4O2S2/c1-34(2)17-23(36)35(26-33-24(25(28)39-26)18-7-5-12-32-16-18)19-10-11-22(21(15-19)27(29,30)31)37-13-4-3-8-20-9-6-14-38-20/h5-7,9-12,14-16H,3-4,8,13,17H2,1-2H3
InChIKeyREGRSQWATBPDLM-UHFFFAOYSA-N
MW578.66 g/mol
LogP7.05
Rot. Bonds11

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

2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 24896322) has the molecular formula C27H26F4N4O2S2 and a molecular weight of 578.66 g/mol. Its IUPAC name is 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide
PubChem CID24896322
Molecular FormulaC27H26F4N4O2S2
Molecular Weight578.66 g/mol
Exact Mass578.14
IUPAC Name2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)CC(=O)N(c1ccc(OCCCCc2cccs2)c(C(F)(F)F)c1)c1nc(-c2cccnc2)c(F)s1
InChIInChI=1S/C27H26F4N4O2S2/c1-34(2)17-23(36)35(26-33-24(25(28)39-26)18-7-5-12-32-16-18)19-10-11-22(21(15-19)27(29,30)31)37-13-4-3-8-20-9-6-14-38-20/h5-7,9-12,14-16H,3-4,8,13,17H2,1-2H3
InChIKeyREGRSQWATBPDLM-UHFFFAOYSA-N
XLogP7.05
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Methylsulfanyl-4-{2-[4-(5-trifluoromethyl-pyridin-2-yloxy)-phenylamino]-thiazol-4-yl}-thiophene-2-carboxamidine
CID 18536939
N-(6-ethoxybenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 16032498
N-(6-ethoxybenzo[d]thiazol-2-yl)-2-((4-fluorophenyl)thio)-N-(pyridin-3-ylmethyl)acetamide
CID 18582514
N-[4-(4-fluorophenyl)thiazol-2-yl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide
CID 16734868
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-(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
3-Tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-[4-(3-pyridyl)thiazol-2-yl]urea
CID 24896116
5-[2-[N-carbamoyl-4-pentoxy-3-(trifluoromethyl)anilino]thiazol-4-yl]-N,N-dimethyl-pyridine-2-carboxamide
CID 24896117

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-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide (CID 24896322) is 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-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-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide is CN(C)CC(=O)N(c1ccc(OCCCCc2cccs2)c(C(F)(F)F)c1)c1nc(-c2cccnc2)c(F)s1.
What is the InChIKey of 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is REGRSQWATBPDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O2S2/c1-34(2)17-23(36)35(26-33-24(25(28)39-26)18-7-5-12-32-16-18)19-10-11-22(21(15-19)27(29,30)31)37-13-4-3-8-20-9-6-14-38-20/h5-7,9-12,14-16H,3-4,8,13,17H2,1-2H3.
What are the key properties of 2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide?
2-(dimethylamino)-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 578.66 g/mol, XLogP of 7.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-thiophen-2-ylbutoxy)-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24896322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).