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

C18H18ClF3N4OS2 — CID 139334105

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

N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 139334105) has the molecular formula C18H18ClF3N4OS2 and a molecular weight of 462.95 g/mol. Its IUPAC name is N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
• PubChem CID: 139334105
• Molecular Formula: C18H18ClF3N4OS2
• Molecular Weight: 462.95 g/mol
• Exact Mass: 462.06
• IUPAC Name: N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
• SMILES: CCC#CCN(C(=O)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1Cl
• InChI: InChI=1S/C18H18ClF3N4OS2/c1-2-3-4-7-26(14(27)5-8-28-9-6-18(20,21)22)17-15(19)25-16(29-17)13-10-23-12-24-11-13/h10-12H,2,5-9H2,1H3
• InChIKey: XPPHJZFXBSCTQW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 58.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.95
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?

The IUPAC name of N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 139334105) is N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

What is the SMILES notation for N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?

The canonical SMILES for N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is CCC#CCN(C(=O)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1Cl.

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

The InChIKey is XPPHJZFXBSCTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4OS2/c1-2-3-4-7-26(14(27)5-8-28-9-6-18(20,21)22)17-15(19)25-16(29-17)13-10-23-12-24-11-13/h10-12H,2,5-9H2,1H3.

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

N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 462.95 g/mol, XLogP of 5.08, 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-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 139334105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).