5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one

C46H50F6N6O4S2 — CID 143328891

IUPAC5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
SMILESCOc1ccc(-c2csc(Nc3ccc(OCCCCCCCCCCCCCCCOc4ccc(Nc5nc(-c6ccc(=O)[nH]c6)cs5)cc4C(F)(F)F)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C46H50F6N6O4S2/c1-60-42-22-16-32(28-54-42)38-30-64-44(58-38)56-34-18-20-40(36(26-34)46(50,51)52)62-24-14-12-10-8-6-4-2-3-5-7-9-11-13-23-61-39-19-17-33(25-35(39)45(47,48)49)55-43-57-37(29-63-43)31-15-21-41(59)53-27-31/h15-22,25-30H,2-14,23-24H2,1H3,(H,53,59)(H,55,57)(H,56,58)
InChIKeyHVCOBLPWWKOISP-UHFFFAOYSA-N
MW929.07 g/mol
LogP14.08
Rot. Bonds25

About 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one

5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one (PubChem CID 143328891) has the molecular formula C46H50F6N6O4S2 and a molecular weight of 929.07 g/mol. Its IUPAC name is 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
PubChem CID143328891
Molecular FormulaC46H50F6N6O4S2
Molecular Weight929.07 g/mol
Exact Mass928.32
IUPAC Name5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
SMILESCOc1ccc(-c2csc(Nc3ccc(OCCCCCCCCCCCCCCCOc4ccc(Nc5nc(-c6ccc(=O)[nH]c6)cs5)cc4C(F)(F)F)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C46H50F6N6O4S2/c1-60-42-22-16-32(28-54-42)38-30-64-44(58-38)56-34-18-20-40(36(26-34)46(50,51)52)62-24-14-12-10-8-6-4-2-3-5-7-9-11-13-23-61-39-19-17-33(25-35(39)45(47,48)49)55-43-57-37(29-63-43)31-15-21-41(59)53-27-31/h15-22,25-30H,2-14,23-24H2,1H3,(H,53,59)(H,55,57)(H,56,58)
InChIKeyHVCOBLPWWKOISP-UHFFFAOYSA-N
XLogP14.08
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.07
LogP ≤ 514.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

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
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
1-[4-Pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-[4-(3-pyridyl)thiazol-2-yl]urea
CID 24896118
N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide
CID 24896283
1-(5-Fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-1-[4-octoxy-3-(trifluoromethyl)phenyl]urea
CID 24896319
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
2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-[4-(3-pyridyl)thiazol-2-yl]acetamide
CID 24896323
tert-butyl N-[2-[N-[5-fluoro-4-(3-pyridyl)thiazol-2-yl]-4-octoxy-3-(trifluoromethyl)anilino]-2-oxo-ethyl]carbamate
CID 24896367

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one (CID 143328891) is 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one is COc1ccc(-c2csc(Nc3ccc(OCCCCCCCCCCCCCCCOc4ccc(Nc5nc(-c6ccc(=O)[nH]c6)cs5)cc4C(F)(F)F)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The InChIKey is HVCOBLPWWKOISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F6N6O4S2/c1-60-42-22-16-32(28-54-42)38-30-64-44(58-38)56-34-18-20-40(36(26-34)46(50,51)52)62-24-14-12-10-8-6-4-2-3-5-7-9-11-13-23-61-39-19-17-33(25-35(39)45(47,48)49)55-43-57-37(29-63-43)31-15-21-41(59)53-27-31/h15-22,25-30H,2-14,23-24H2,1H3,(H,53,59)(H,55,57)(H,56,58).
What are the key properties of 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one has a molecular weight of 929.07 g/mol, XLogP of 14.08, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 143328891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).