4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

C46H37F4N9O2S2 — CID 158264394

IUPAC4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C23H16F4N4OS.C23H21N5OS/c1-13-7-8-15(29-21(32)16-5-2-6-17(20(16)24)23(25,26)27)10-18(13)30-22-31-19(12-33-22)14-4-3-9-28-11-14;1-15-4-9-19(26-22(29)17-7-5-16(12-24)6-8-17)11-20(15)27-23-28-21(14-30-23)18-3-2-10-25-13-18/h2-12H,1H3,(H,29,32)(H,30,31);2-11,13-14H,12,24H2,1H3,(H,26,29)(H,27,28)
InChIKeyGIGHILMWVAHDGU-UHFFFAOYSA-N
MW887.99 g/mol
LogP11.64
Rot. Bonds11

About 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158264394) has the molecular formula C46H37F4N9O2S2 and a molecular weight of 887.99 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID158264394
Molecular FormulaC46H37F4N9O2S2
Molecular Weight887.99 g/mol
Exact Mass887.24
IUPAC Name4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C23H16F4N4OS.C23H21N5OS/c1-13-7-8-15(29-21(32)16-5-2-6-17(20(16)24)23(25,26)27)10-18(13)30-22-31-19(12-33-22)14-4-3-9-28-11-14;1-15-4-9-19(26-22(29)17-7-5-16(12-24)6-8-17)11-20(15)27-23-28-21(14-30-23)18-3-2-10-25-13-18/h2-12H,1H3,(H,29,32)(H,30,31);2-11,13-14H,12,24H2,1H3,(H,26,29)(H,27,28)
InChIKeyGIGHILMWVAHDGU-UHFFFAOYSA-N
XLogP11.64
TPSA159.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.99
LogP ≤ 511.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 158264394) is 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GIGHILMWVAHDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4OS.C23H21N5OS/c1-13-7-8-15(29-21(32)16-5-2-6-17(20(16)24)23(25,26)27)10-18(13)30-22-31-19(12-33-22)14-4-3-9-28-11-14;1-15-4-9-19(26-22(29)17-7-5-16(12-24)6-8-17)11-20(15)27-23-28-21(14-30-23)18-3-2-10-25-13-18/h2-12H,1H3,(H,29,32)(H,30,31);2-11,13-14H,12,24H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 887.99 g/mol, XLogP of 11.64, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158264394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).