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

C29H31F3N8O2S — CID 25172052

IUPAC3-[4-[2-(cyclopropanecarbonylamino)-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)C3CC3)s2)nn1
InChIInChI=1S/C29H31F3N8O2S/c1-17-5-6-19(27(42)34-21-12-20(29(30,31)32)13-22(14-21)39(4)10-9-38(2)3)11-24(17)40-16-23(36-37-40)25-15-33-28(43-25)35-26(41)18-7-8-18/h5-6,11-16,18H,7-10H2,1-4H3,(H,34,42)(H,33,35,41)
InChIKeyKSBQCEPXOAHCHU-UHFFFAOYSA-N
MW612.68 g/mol
LogP5.32
Rot. Bonds10

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

3-[4-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 25172052) has the molecular formula C29H31F3N8O2S and a molecular weight of 612.68 g/mol. Its IUPAC name is 3-[4-[2-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID25172052
Molecular FormulaC29H31F3N8O2S
Molecular Weight612.68 g/mol
Exact Mass612.22
IUPAC Name3-[4-[2-(cyclopropanecarbonylamino)-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)C3CC3)s2)nn1
InChIInChI=1S/C29H31F3N8O2S/c1-17-5-6-19(27(42)34-21-12-20(29(30,31)32)13-22(14-21)39(4)10-9-38(2)3)11-24(17)40-16-23(36-37-40)25-15-33-28(43-25)35-26(41)18-7-8-18/h5-6,11-16,18H,7-10H2,1-4H3,(H,34,42)(H,33,35,41)
InChIKeyKSBQCEPXOAHCHU-UHFFFAOYSA-N
XLogP5.32
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25171011
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366482
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58366825
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366515
methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366474
N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
CID 25172656
4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366637
methyl N-[5-[1-[5-[[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366530
N-[3-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366897
N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366679
N-[3-(2-cyclopentylethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366325
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(azetidin-1-ylmethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 158475160

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 25172052) is 3-[4-[2-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-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)C3CC3)s2)nn1.
What is the InChIKey of 3-[4-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is KSBQCEPXOAHCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2S/c1-17-5-6-19(27(42)34-21-12-20(29(30,31)32)13-22(14-21)39(4)10-9-38(2)3)11-24(17)40-16-23(36-37-40)25-15-33-28(43-25)35-26(41)18-7-8-18/h5-6,11-16,18H,7-10H2,1-4H3,(H,34,42)(H,33,35,41).
What are the key properties of 3-[4-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 612.68 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 25172052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).