N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C21H22ClFN4O2S — CID 155883454

About N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883454) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
• PubChem CID: 155883454
• Molecular Formula: C21H22ClFN4O2S
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.11
• IUPAC Name: N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
• SMILES: CC#Cc1csc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)n1
• InChI: InChI=1S/C21H22ClFN4O2S/c1-4-5-13-10-30-21(25-13)15-8-16(28)27-19(26-15)17-14(22)7-6-12(18(17)23)9-24-20(29)11(2)3/h6-7,10-11,15,19,26H,8-9H2,1-3H3,(H,24,29)(H,27,28)
• InChIKey: VJUBJQORALOFAA-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883454) is N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC#Cc1csc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)n1.

What is the InChIKey of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?

The InChIKey is VJUBJQORALOFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-4-5-13-10-30-21(25-13)15-8-16(28)27-19(26-15)17-14(22)7-6-12(18(17)23)9-24-20(29)11(2)3/h6-7,10-11,15,19,26H,8-9H2,1-3H3,(H,24,29)(H,27,28).

What are the key properties of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?

N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 448.95 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-2-fluoro-3-[4-oxo-6-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).