N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

C22H20FN3O3S — CID 56562808

About N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 56562808) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
• PubChem CID: 56562808
• Molecular Formula: C22H20FN3O3S
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.12
• IUPAC Name: N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
• SMILES: CC1(C)CC(=O)c2cc(C(=O)Nc3ncc(Cc4ccc(F)cc4)s3)c(=O)[nH]c2C1
• InChI: InChI=1S/C22H20FN3O3S/c1-22(2)9-17-15(18(27)10-22)8-16(19(28)25-17)20(29)26-21-24-11-14(30-21)7-12-3-5-13(23)6-4-12/h3-6,8,11H,7,9-10H2,1-2H3,(H,25,28)(H,24,26,29)
• InChIKey: PBXJLYOPCMHFTR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (CID 56562808) is N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is CC1(C)CC(=O)c2cc(C(=O)Nc3ncc(Cc4ccc(F)cc4)s3)c(=O)[nH]c2C1.

What is the InChIKey of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The InChIKey is PBXJLYOPCMHFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-22(2)9-17-15(18(27)10-22)8-16(19(28)25-17)20(29)26-21-24-11-14(30-21)7-12-3-5-13(23)6-4-12/h3-6,8,11H,7,9-10H2,1-2H3,(H,25,28)(H,24,26,29).

What are the key properties of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56562808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).