3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide

C48H52F6N8O3S2 — CID 158938696

IUPAC3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C#N)cs2)cc1C(F)(F)F.CCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C(N)=O)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O2S.C24H25F3N4OS/c1-2-3-4-5-6-7-13-33-20-11-10-16(14-18(20)24(25,26)27)30-23-31-19(15-34-23)17-9-8-12-29-21(17)22(28)32;1-2-3-4-5-6-7-13-32-22-11-10-17(14-19(22)24(25,26)27)30-23-31-21(16-33-23)18-9-8-12-29-20(18)15-28/h8-12,14-15H,2-7,13H2,1H3,(H2,28,32)(H,30,31);8-12,14,16H,2-7,13H2,1H3,(H,30,31)
InChIKeyJJYYXALCIXYMKO-UHFFFAOYSA-N
MW967.12 g/mol
LogP14.38
Rot. Bonds23

About 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide

3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 158938696) has the molecular formula C48H52F6N8O3S2 and a molecular weight of 967.12 g/mol. Its IUPAC name is 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
PubChem CID158938696
Molecular FormulaC48H52F6N8O3S2
Molecular Weight967.12 g/mol
Exact Mass966.35
IUPAC Name3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C#N)cs2)cc1C(F)(F)F.CCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C(N)=O)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O2S.C24H25F3N4OS/c1-2-3-4-5-6-7-13-33-20-11-10-16(14-18(20)24(25,26)27)30-23-31-19(15-34-23)17-9-8-12-29-21(17)22(28)32;1-2-3-4-5-6-7-13-32-22-11-10-17(14-19(22)24(25,26)27)30-23-31-21(16-33-23)18-9-8-12-29-20(18)15-28/h8-12,14-15H,2-7,13H2,1H3,(H2,28,32)(H,30,31);8-12,14,16H,2-7,13H2,1H3,(H,30,31)
InChIKeyJJYYXALCIXYMKO-UHFFFAOYSA-N
XLogP14.38
TPSA160.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.12
LogP ≤ 514.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[N-carbamoyl-4-pentoxy-3-(trifluoromethyl)anilino]thiazol-4-yl]-N,N-dimethyl-pyridine-2-carboxamide
CID 24896117
2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 58791657
2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 58791989
N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 11684661
4-[5-[2-[4-Pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one
CID 58791186
N,N-dimethyl-6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxamide
CID 58791217
5-[2-[4-Octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carbonitrile
CID 58791257
2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-[6-(trifluoromethyl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
CID 58791262
2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 58791264
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine
CID 58791346
N-(2-amino-2-oxoethyl)-N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
CID 58791395
Morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-3-yl]methanone
CID 58791396

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 158938696) is 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide is CCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C#N)cs2)cc1C(F)(F)F.CCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C(N)=O)cs2)cc1C(F)(F)F.
What is the InChIKey of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The InChIKey is JJYYXALCIXYMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2S.C24H25F3N4OS/c1-2-3-4-5-6-7-13-33-20-11-10-16(14-18(20)24(25,26)27)30-23-31-19(15-34-23)17-9-8-12-29-21(17)22(28)32;1-2-3-4-5-6-7-13-32-22-11-10-17(14-19(22)24(25,26)27)30-23-31-21(16-33-23)18-9-8-12-29-20(18)15-28/h8-12,14-15H,2-7,13H2,1H3,(H2,28,32)(H,30,31);8-12,14,16H,2-7,13H2,1H3,(H,30,31).
What are the key properties of 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide has a molecular weight of 967.12 g/mol, XLogP of 14.38, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile;3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 158938696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).