N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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

C70H70F6N12O5S3 — CID 87078266

IUPACN-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C#N)cs2)cc1C(F)(F)F.CCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C(N)=O)cs2)cc1C(F)(F)F.COc1ccc(NC(=O)c2ccc(Nc3nc(-c4cccnc4)cs3)cc2)cc1
InChIInChI=1S/C24H27F3N4O2S.C24H25F3N4OS.C22H18N4O2S/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;1-28-19-10-8-17(9-11-19)24-21(27)15-4-6-18(7-5-15)25-22-26-20(14-29-22)16-3-2-12-23-13-16/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);2-14H,1H3,(H,24,27)(H,25,26)
InChIKeyPAUHOWHDGCRJBS-UHFFFAOYSA-N
MW1369.60 g/mol
LogP19.59
Rot. Bonds29

About N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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

N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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 87078266) has the molecular formula C70H70F6N12O5S3 and a molecular weight of 1369.60 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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 NameN-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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 CID87078266
Molecular FormulaC70H70F6N12O5S3
Molecular Weight1369.60 g/mol
Exact Mass1368.47
IUPAC NameN-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C#N)cs2)cc1C(F)(F)F.CCCCCCCCOc1ccc(Nc2nc(-c3cccnc3C(N)=O)cs2)cc1C(F)(F)F.COc1ccc(NC(=O)c2ccc(Nc3nc(-c4cccnc4)cs3)cc2)cc1
InChIInChI=1S/C24H27F3N4O2S.C24H25F3N4OS.C22H18N4O2S/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;1-28-19-10-8-17(9-11-19)24-21(27)15-4-6-18(7-5-15)25-22-26-20(14-29-22)16-3-2-12-23-13-16/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);2-14H,1H3,(H,24,27)(H,25,26)
InChIKeyPAUHOWHDGCRJBS-UHFFFAOYSA-N
XLogP19.59
TPSA237.10 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.60
LogP ≤ 519.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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 N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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 87078266) is N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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 N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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 N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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.COc1ccc(NC(=O)c2ccc(Nc3nc(-c4cccnc4)cs3)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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 PAUHOWHDGCRJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2S.C24H25F3N4OS.C22H18N4O2S/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;1-28-19-10-8-17(9-11-19)24-21(27)15-4-6-18(7-5-15)25-22-26-20(14-29-22)16-3-2-12-23-13-16/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);2-14H,1H3,(H,24,27)(H,25,26).
What are the key properties of N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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?
N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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 1369.60 g/mol, XLogP of 19.59, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;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 87078266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).