3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C56H53F6N11O3S2 — CID 158809000

IUPAC3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc(CN(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC(=O)C2CC2)s1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)s1
InChIInChI=1S/C30H27F3N6O2S.C26H26F3N5OS/c1-18-4-5-21(10-20(18)8-9-26-14-34-29(42-26)37-27(40)19-6-7-19)28(41)36-23-11-22(30(31,32)33)12-25(13-23)39-16-24(35-17-39)15-38(2)3;1-17-3-4-19(13-18(17)6-8-22-15-31-25(30)36-22)24(35)32-21-7-5-20(23(14-21)26(27,28)29)16-34-11-9-33(2)10-12-34/h4-5,10-14,16-17,19H,6-7,15H2,1-3H3,(H,36,41)(H,34,37,40);3-5,7,13-15H,9-12,16H2,1-2H3,(H2,30,31)(H,32,35)
InChIKeyIULBBLDPEXCLGZ-UHFFFAOYSA-N
MW1106.24 g/mol
LogP10.17
Rot. Bonds11

About 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 158809000) has the molecular formula C56H53F6N11O3S2 and a molecular weight of 1106.24 g/mol. Its IUPAC name is 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID158809000
Molecular FormulaC56H53F6N11O3S2
Molecular Weight1106.24 g/mol
Exact Mass1105.37
IUPAC Name3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc(CN(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC(=O)C2CC2)s1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)s1
InChIInChI=1S/C30H27F3N6O2S.C26H26F3N5OS/c1-18-4-5-21(10-20(18)8-9-26-14-34-29(42-26)37-27(40)19-6-7-19)28(41)36-23-11-22(30(31,32)33)12-25(13-23)39-16-24(35-17-39)15-38(2)3;1-17-3-4-19(13-18(17)6-8-22-15-31-25(30)36-22)24(35)32-21-7-5-20(23(14-21)26(27,28)29)16-34-11-9-33(2)10-12-34/h4-5,10-14,16-17,19H,6-7,15H2,1-3H3,(H,36,41)(H,34,37,40);3-5,7,13-15H,9-12,16H2,1-2H3,(H2,30,31)(H,32,35)
InChIKeyIULBBLDPEXCLGZ-UHFFFAOYSA-N
XLogP10.17
TPSA166.64 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.24
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide with MolForge

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Related Compounds

3-[2-[6-(cyclopropanecarbonylamino)-5-methoxy-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 164571198
4-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 156597802
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate
CID 86675484
3-[2-[6-(cyclopropanecarbonylamino)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 155207034
3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276706
4-methyl-3-[2-(1-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 144752875
formic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 155981976
3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264224
N-(2-hydroxyethyl)-1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide
CID 54582383
3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 154640438

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 158809000) is 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(CN(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC(=O)C2CC2)s1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)s1.
What is the InChIKey of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is IULBBLDPEXCLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2S.C26H26F3N5OS/c1-18-4-5-21(10-20(18)8-9-26-14-34-29(42-26)37-27(40)19-6-7-19)28(41)36-23-11-22(30(31,32)33)12-25(13-23)39-16-24(35-17-39)15-38(2)3;1-17-3-4-19(13-18(17)6-8-22-15-31-25(30)36-22)24(35)32-21-7-5-20(23(14-21)26(27,28)29)16-34-11-9-33(2)10-12-34/h4-5,10-14,16-17,19H,6-7,15H2,1-3H3,(H,36,41)(H,34,37,40);3-5,7,13-15H,9-12,16H2,1-2H3,(H2,30,31)(H,32,35).
What are the key properties of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1106.24 g/mol, XLogP of 10.17, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 158809000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).