N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide

C26H25F3N6O2S — CID 58366607

IUPACN-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H25F3N6O2S/c1-15-5-6-17(10-23(37)19-7-18(13-34(3)4)8-20(11-19)26(27,28)29)9-22(15)35-14-21(32-33-35)24-12-30-25(38-24)31-16(2)36/h5-9,11-12,14H,10,13H2,1-4H3,(H,30,31,36)
InChIKeyRUAQTDGHPAMPDJ-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.16
Rot. Bonds8

About N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide

N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 58366607) has the molecular formula C26H25F3N6O2S and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID58366607
Molecular FormulaC26H25F3N6O2S
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC NameN-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H25F3N6O2S/c1-15-5-6-17(10-23(37)19-7-18(13-34(3)4)8-20(11-19)26(27,28)29)9-22(15)35-14-21(32-33-35)24-12-30-25(38-24)31-16(2)36/h5-9,11-12,14H,10,13H2,1-4H3,(H,30,31,36)
InChIKeyRUAQTDGHPAMPDJ-UHFFFAOYSA-N
XLogP5.16
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)-phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-benzamide
CID 51030149
N-(5-(1H-imidazol-1-yl)-3-(trifluoromethyl)-phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-benzamide
CID 51030150
4-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030714
4-ethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54581006
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-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 155516417
2-fluoro-N-[5-(1-methyl-3-phenylpyrazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 56848250
2-fluoro-N-[5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 56848298
N-(2-methyl-5-phenyl-1,3-thiazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392855
4-imidazol-1-yl-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 25341949
N-(3-(imidazo[2,1-b]thiazol-6-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 40506177

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide (CID 58366607) is N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is RUAQTDGHPAMPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2S/c1-15-5-6-17(10-23(37)19-7-18(13-34(3)4)8-20(11-19)26(27,28)29)9-22(15)35-14-21(32-33-35)24-12-30-25(38-24)31-16(2)36/h5-9,11-12,14H,10,13H2,1-4H3,(H,30,31,36).
What are the key properties of N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide?
N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 542.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 58366607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).