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

C17H17F3N4OS2 — CID 118029825

IUPACN-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC#CCN(C(=O)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1C
InChIInChI=1S/C17H17F3N4OS2/c1-3-6-24(14(25)4-7-26-8-5-17(18,19)20)16-12(2)23-15(27-16)13-9-21-11-22-10-13/h1,9-11H,4-8H2,2H3
InChIKeyKPRJNWSMZXSJDU-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.95
Rot. Bonds8

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

N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 118029825) has the molecular formula C17H17F3N4OS2 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID118029825
Molecular FormulaC17H17F3N4OS2
Molecular Weight414.48 g/mol
Exact Mass414.08
IUPAC NameN-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC#CCN(C(=O)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1C
InChIInChI=1S/C17H17F3N4OS2/c1-3-6-24(14(25)4-7-26-8-5-17(18,19)20)16-12(2)23-15(27-16)13-9-21-11-22-10-13/h1,9-11H,4-8H2,2H3
InChIKeyKPRJNWSMZXSJDU-UHFFFAOYSA-N
XLogP3.95
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.95
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 118029825) is N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is C#CCN(C(=O)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1C.
What is the InChIKey of N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is KPRJNWSMZXSJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS2/c1-3-6-24(14(25)4-7-26-8-5-17(18,19)20)16-12(2)23-15(27-16)13-9-21-11-22-10-13/h1,9-11H,4-8H2,2H3.
What are the key properties of N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 414.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 118029825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).