N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide

C26H34F3N5O2S — CID 166025410

IUPACN-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
SMILESCc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(=O)/N=C/N(C)C)cc2)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C26H34F3N5O2S/c1-17-14-31-24(37-17)21(25(10-11-25)26(27,28)29)13-22(35)30-15-20(34(4)5)12-18-6-8-19(9-7-18)23(36)32-16-33(2)3/h6-9,14,16,20-21H,10-13,15H2,1-5H3,(H,30,35)/b32-16+/t20-,21+/m0/s1
InChIKeyTXDXSEIITAUHKB-HBFYVHAKSA-N
MW537.65 g/mol
LogP4.29
Rot. Bonds11

About N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide

N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide (PubChem CID 166025410) has the molecular formula C26H34F3N5O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
PubChem CID166025410
Molecular FormulaC26H34F3N5O2S
Molecular Weight537.65 g/mol
Exact Mass537.24
IUPAC NameN-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
SMILESCc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(=O)/N=C/N(C)C)cc2)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C26H34F3N5O2S/c1-17-14-31-24(37-17)21(25(10-11-25)26(27,28)29)13-22(35)30-15-20(34(4)5)12-18-6-8-19(9-7-18)23(36)32-16-33(2)3/h6-9,14,16,20-21H,10-13,15H2,1-5H3,(H,30,35)/b32-16+/t20-,21+/m0/s1
InChIKeyTXDXSEIITAUHKB-HBFYVHAKSA-N
XLogP4.29
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-2,6-dimethylbenzamide
CID 118289542
4-((S)-2-(dimethylamino)-3-((R)-3-(2-methylthiazol-5-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-2-fluorobenzamide
CID 166025601
4-((S)-2-(dimethylamino)-3-((S)-3-(5-methylthiazol-2-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-2-fluorobenzamide
CID 166025467
3-chloro-4-[(2S)-2-(dimethylamino)-3-[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamido]propyl]-2-fluorobenzamide
CID 165404929
4-((S)-2-(dimethylamino)-3-((S)-3-(2-methylthiazol-5-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-3-fluoro-N-methylbenzamide
CID 165405119
4-((S)-2-(dimethylamino)-3-((S)-3-(thiazol-5-yl)-3-(1-(trifluoromethyl) cyclopropyl)propanamido)propyl)-2,3-difluorobenzamide
CID 165405283
4-((S)-2-(dimethylamino)-3-((S)-3-(2-methylthiazol-5-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-2,3-difluorobenzamide
CID 165405394
4-((S)-2-(dimethylamino)-3-((S)-3-(2-methylthiazol-5-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-2-fluorobenzamide
CID 165405441
4-((S)-2-(dimethylamino)-3-((S)-3-(thiazol-5-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-2-fluorobenzamide
CID 165405456
4-((S)-2-(dimethylamino)-3-((S)-3-(2-methylthiazol-5-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-2-fluoro-3-methylbenzamide
CID 166025610
N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-5-fluoro-2-methylbenzamide
CID 72125710
N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 71025691

Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
The IUPAC name of N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide (CID 166025410) is N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide.
What is the SMILES notation for N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
The canonical SMILES for N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide is Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(=O)/N=C/N(C)C)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.
What is the InChIKey of N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
The InChIKey is TXDXSEIITAUHKB-HBFYVHAKSA-N. The full InChI is InChI=1S/C26H34F3N5O2S/c1-17-14-31-24(37-17)21(25(10-11-25)26(27,28)29)13-22(35)30-15-20(34(4)5)12-18-6-8-19(9-7-18)23(36)32-16-33(2)3/h6-9,14,16,20-21H,10-13,15H2,1-5H3,(H,30,35)/b32-16+/t20-,21+/m0/s1.
What are the key properties of N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide has a molecular weight of 537.65 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide is sourced from PubChem (CID 166025410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).