N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide

C18H19F3N4OS2 — CID 118029834

IUPACN-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC#CC(C)N(C(=O)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1C
InChIInChI=1S/C18H19F3N4OS2/c1-4-12(2)25(15(26)5-7-27-8-6-18(19,20)21)17-13(3)24-16(28-17)14-9-22-11-23-10-14/h1,9-12H,5-8H2,2-3H3
InChIKeyUFBVXSKJTVTTHX-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.34
Rot. Bonds8

About N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide

N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 118029834) has the molecular formula C18H19F3N4OS2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID118029834
Molecular FormulaC18H19F3N4OS2
Molecular Weight428.51 g/mol
Exact Mass428.10
IUPAC NameN-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC#CC(C)N(C(=O)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1C
InChIInChI=1S/C18H19F3N4OS2/c1-4-12(2)25(15(26)5-7-27-8-6-18(19,20)21)17-13(3)24-16(28-17)14-9-22-11-23-10-14/h1,9-12H,5-8H2,2-3H3
InChIKeyUFBVXSKJTVTTHX-UHFFFAOYSA-N
XLogP4.34
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 118029834) is N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is C#CC(C)N(C(=O)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1C.
What is the InChIKey of N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is UFBVXSKJTVTTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4OS2/c1-4-12(2)25(15(26)5-7-27-8-6-18(19,20)21)17-13(3)24-16(28-17)14-9-22-11-23-10-14/h1,9-12H,5-8H2,2-3H3.
What are the key properties of N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 428.51 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 118029834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).