N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

C31H36F3N9O2S — CID 88919271

IUPACN-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NCCN3CCOCC3)s2)nn1
InChIInChI=1S/C31H36F3N9O2S/c1-21-3-4-24(37-29(44)22-15-23(31(32,33)34)17-25(16-22)42-9-7-40(2)8-10-42)18-27(21)43-20-26(38-39-43)28-19-36-30(46-28)35-5-6-41-11-13-45-14-12-41/h3-4,15-20H,5-14H2,1-2H3,(H,35,36)(H,37,44)
InChIKeyROHJBGPADJWPNI-UHFFFAOYSA-N
MW655.75 g/mol
LogP4.47
Rot. Bonds9

About N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 88919271) has the molecular formula C31H36F3N9O2S and a molecular weight of 655.75 g/mol. Its IUPAC name is N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID88919271
Molecular FormulaC31H36F3N9O2S
Molecular Weight655.75 g/mol
Exact Mass655.27
IUPAC NameN-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NCCN3CCOCC3)s2)nn1
InChIInChI=1S/C31H36F3N9O2S/c1-21-3-4-24(37-29(44)22-15-23(31(32,33)34)17-25(16-22)42-9-7-40(2)8-10-42)18-27(21)43-20-26(38-39-43)28-19-36-30(46-28)35-5-6-41-11-13-45-14-12-41/h3-4,15-20H,5-14H2,1-2H3,(H,35,36)(H,37,44)
InChIKeyROHJBGPADJWPNI-UHFFFAOYSA-N
XLogP4.47
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-methyl-N-(3-(1-methyl-1H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54582045
3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 162647490
N-[2-(dimethylamino)-3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide
CID 49830402
N-[2-(dimethylamino)-5-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 49830417
N-(2-(4-(6-(4-fluorophenyl)imidazo[2,1-b]thiazol-5-yl)pyrimidin-2-ylamino)ethyl)-3-(trifluoromethyl)-5-morpholinobenzamide
CID 60147938
2-(cyclopropylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 11497544
N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide
CID 11512999
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 11534731
N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 11541979
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[4-(morpholin-4-ylmethyl)pyridin-2-yl]amino]-1,3-thiazole-5-carboxamide
CID 11548879
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)pyridin-2-yl]amino]-1,3-thiazole-5-carboxamide
CID 11556172
N-[5-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide
CID 11570933

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 88919271) is N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NCCN3CCOCC3)s2)nn1.
What is the InChIKey of N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is ROHJBGPADJWPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N9O2S/c1-21-3-4-24(37-29(44)22-15-23(31(32,33)34)17-25(16-22)42-9-7-40(2)8-10-42)18-27(21)43-20-26(38-39-43)28-19-36-30(46-28)35-5-6-41-11-13-45-14-12-41/h3-4,15-20H,5-14H2,1-2H3,(H,35,36)(H,37,44).
What are the key properties of N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 655.75 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[4-[2-(2-morpholin-4-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 88919271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).