N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

C19H19F4N3OS2 — CID 118029824

IUPACN-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC#CCN(C(=O)C(C)CSCCC(F)(F)F)c1sc(-c2cncc(F)c2)nc1C
InChIInChI=1S/C19H19F4N3OS2/c1-4-6-26(17(27)12(2)11-28-7-5-19(21,22)23)18-13(3)25-16(29-18)14-8-15(20)10-24-9-14/h1,8-10,12H,5-7,11H2,2-3H3
InChIKeySJYMGKXAKSKLFC-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.94
Rot. Bonds8

About N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 118029824) has the molecular formula C19H19F4N3OS2 and a molecular weight of 445.51 g/mol. Its IUPAC name is N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID118029824
Molecular FormulaC19H19F4N3OS2
Molecular Weight445.51 g/mol
Exact Mass445.09
IUPAC NameN-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC#CCN(C(=O)C(C)CSCCC(F)(F)F)c1sc(-c2cncc(F)c2)nc1C
InChIInChI=1S/C19H19F4N3OS2/c1-4-6-26(17(27)12(2)11-28-7-5-19(21,22)23)18-13(3)25-16(29-18)14-8-15(20)10-24-9-14/h1,8-10,12H,5-7,11H2,2-3H3
InChIKeySJYMGKXAKSKLFC-UHFFFAOYSA-N
XLogP4.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 118029824) is N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is C#CCN(C(=O)C(C)CSCCC(F)(F)F)c1sc(-c2cncc(F)c2)nc1C.
What is the InChIKey of N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is SJYMGKXAKSKLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3OS2/c1-4-6-26(17(27)12(2)11-28-7-5-19(21,22)23)18-13(3)25-16(29-18)14-8-15(20)10-24-9-14/h1,8-10,12H,5-7,11H2,2-3H3.
What are the key properties of N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 445.51 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 118029824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).