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

C16H14ClF3N4O2S2 — CID 118023750

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

N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide (PubChem CID 118023750) has the molecular formula C16H14ClF3N4O2S2 and a molecular weight of 450.90 g/mol. Its IUPAC name is N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide
• PubChem CID: 118023750
• Molecular Formula: C16H14ClF3N4O2S2
• Molecular Weight: 450.90 g/mol
• Exact Mass: 450.02
• IUPAC Name: N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide
• SMILES: C#CCN(C(=O)CCS(=O)CCC(F)(F)F)c1sc(-c2cncnc2)nc1Cl
• InChI: InChI=1S/C16H14ClF3N4O2S2/c1-2-5-24(12(25)3-6-28(26)7-4-16(18,19)20)15-13(17)23-14(27-15)11-8-21-10-22-9-11/h1,8-10H,3-7H2
• InChIKey: WTKAREAJOQMETO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 76.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.90
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-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-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide (CID 118023750) is N-(4-chloro-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-chloro-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-chloro-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)nc1Cl.

What is the InChIKey of N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide?

The InChIKey is WTKAREAJOQMETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O2S2/c1-2-5-24(12(25)3-6-28(26)7-4-16(18,19)20)15-13(17)23-14(27-15)11-8-21-10-22-9-11/h1,8-10H,3-7H2.

What are the key properties of N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide?

N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide has a molecular weight of 450.90 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide is sourced from PubChem (CID 118023750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).