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

C17H17F3N4O2S2 — CID 162594854

IUPACN-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide
SMILESC#CCN(C(=O)CCS(=O)CCC(F)(F)F)c1sc(-c2cncnc2)nc1C
InChIInChI=1S/C17H17F3N4O2S2/c1-3-6-24(14(25)4-7-28(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
InChIKeyVAMCIDRDCVHMPO-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.97
Rot. Bonds8

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

N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide (PubChem CID 162594854) has the molecular formula C17H17F3N4O2S2 and a molecular weight of 430.48 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-trifluoropropylsulfinyl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide
PubChem CID162594854
Molecular FormulaC17H17F3N4O2S2
Molecular Weight430.48 g/mol
Exact Mass430.07
IUPAC NameN-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide
SMILESC#CCN(C(=O)CCS(=O)CCC(F)(F)F)c1sc(-c2cncnc2)nc1C
InChIInChI=1S/C17H17F3N4O2S2/c1-3-6-24(14(25)4-7-28(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
InChIKeyVAMCIDRDCVHMPO-UHFFFAOYSA-N
XLogP2.97
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-trifluoropropylsulfinyl)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-trifluoropropylsulfinyl)propanamide (CID 162594854) is N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)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-trifluoropropylsulfinyl)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-trifluoropropylsulfinyl)propanamide is C#CCN(C(=O)CCS(=O)CCC(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-trifluoropropylsulfinyl)propanamide?
The InChIKey is VAMCIDRDCVHMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S2/c1-3-6-24(14(25)4-7-28(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-trifluoropropylsulfinyl)propanamide?
N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide has a molecular weight of 430.48 g/mol, XLogP of 2.97, 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-trifluoropropylsulfinyl)propanamide is sourced from PubChem (CID 162594854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).