N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

C24H25F3N4O2S — CID 155883457

IUPACN-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ncc(C#CC4CC4)s3)N2)c1
InChIInChI=1S/C24H25F3N4O2S/c1-13(2)22(33)28-11-15-6-8-18(24(25,26)27)17(9-15)21-30-19(10-20(32)31-21)23-29-12-16(34-23)7-5-14-3-4-14/h6,8-9,12-14,19,21,30H,3-4,10-11H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyRPLKTFLGPYUJEL-UHFFFAOYSA-N
MW490.55 g/mol
LogP4.05
Rot. Bonds5

About N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883457) has the molecular formula C24H25F3N4O2S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883457
Molecular FormulaC24H25F3N4O2S
Molecular Weight490.55 g/mol
Exact Mass490.17
IUPAC NameN-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ncc(C#CC4CC4)s3)N2)c1
InChIInChI=1S/C24H25F3N4O2S/c1-13(2)22(33)28-11-15-6-8-18(24(25,26)27)17(9-15)21-30-19(10-20(32)31-21)23-29-12-16(34-23)7-5-14-3-4-14/h6,8-9,12-14,19,21,30H,3-4,10-11H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyRPLKTFLGPYUJEL-UHFFFAOYSA-N
XLogP4.05
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10710967, Example 302
CID 155883517
N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-2,6-dimethylbenzamide
CID 118289542
US10195201, Example 1
CID 138403691
US9815796, Example 674
CID 139268589
US10710967, Example 239
CID 155883455
US10710967, Example 275
CID 155883491
US10710967, Example 293
CID 155883508
N-cyclopropyl-4-[2-[[[3-(2-fluoroethylamino)-3-oxopropyl]carbamoylamino]methyl]-1,3-thiazol-5-yl]benzamide
CID 87765610
N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137223840
N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137301893
2-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[4-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 177761901
2-cyclopropyl-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 86891533

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883457) is N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ncc(C#CC4CC4)s3)N2)c1.
What is the InChIKey of N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is RPLKTFLGPYUJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2S/c1-13(2)22(33)28-11-15-6-8-18(24(25,26)27)17(9-15)21-30-19(10-20(32)31-21)23-29-12-16(34-23)7-5-14-3-4-14/h6,8-9,12-14,19,21,30H,3-4,10-11H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 490.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).