3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C30H33F3N8O2S — CID 58366448

IUPAC3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)C3CCC3)s2)nn1
InChIInChI=1S/C30H33F3N8O2S/c1-18-8-9-20(28(43)35-22-13-21(30(31,32)33)14-23(15-22)40(4)11-10-39(2)3)12-25(18)41-17-24(37-38-41)26-16-34-29(44-26)36-27(42)19-6-5-7-19/h8-9,12-17,19H,5-7,10-11H2,1-4H3,(H,35,43)(H,34,36,42)
InChIKeyQIPKGFGYDNYFMU-UHFFFAOYSA-N
MW626.71 g/mol
LogP5.71
Rot. Bonds10

About 3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366448) has the molecular formula C30H33F3N8O2S and a molecular weight of 626.71 g/mol. Its IUPAC name is 3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366448
Molecular FormulaC30H33F3N8O2S
Molecular Weight626.71 g/mol
Exact Mass626.24
IUPAC Name3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)C3CCC3)s2)nn1
InChIInChI=1S/C30H33F3N8O2S/c1-18-8-9-20(28(43)35-22-13-21(30(31,32)33)14-23(15-22)40(4)11-10-39(2)3)12-25(18)41-17-24(37-38-41)26-16-34-29(44-26)36-27(42)19-6-5-7-19/h8-9,12-17,19H,5-7,10-11H2,1-4H3,(H,35,43)(H,34,36,42)
InChIKeyQIPKGFGYDNYFMU-UHFFFAOYSA-N
XLogP5.71
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366448) is 3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)C3CCC3)s2)nn1.
What is the InChIKey of 3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is QIPKGFGYDNYFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2S/c1-18-8-9-20(28(43)35-22-13-21(30(31,32)33)14-23(15-22)40(4)11-10-39(2)3)12-25(18)41-17-24(37-38-41)26-16-34-29(44-26)36-27(42)19-6-5-7-19/h8-9,12-17,19H,5-7,10-11H2,1-4H3,(H,35,43)(H,34,36,42).
What are the key properties of 3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 626.71 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(cyclobutanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).