2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide

C25H19ClFN5O3S — CID 66766455

About 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide

2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 66766455) has the molecular formula C25H19ClFN5O3S and a molecular weight of 523.98 g/mol. Its IUPAC name is 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 66766455
• Molecular Formula: C25H19ClFN5O3S
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.09
• IUPAC Name: 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(Cl)c1-c1nc(C(=O)N[C@@H](Cc2cccc(F)c2)CN2C(=O)c3ccccc3C2=O)cs1
• InChI: InChI=1S/C25H19ClFN5O3S/c1-31-21(19(26)11-28-31)23-30-20(13-36-23)22(33)29-16(10-14-5-4-6-15(27)9-14)12-32-24(34)17-7-2-3-8-18(17)25(32)35/h2-9,11,13,16H,10,12H2,1H3,(H,29,33)/t16-/m0/s1
• InChIKey: QXTXSMCUHSJUDY-INIZCTEOSA-N
• XLogP: 3.97
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide (CID 66766455) is 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(Cl)c1-c1nc(C(=O)N[C@@H](Cc2cccc(F)c2)CN2C(=O)c3ccccc3C2=O)cs1.

What is the InChIKey of 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is QXTXSMCUHSJUDY-INIZCTEOSA-N. The full InChI is InChI=1S/C25H19ClFN5O3S/c1-31-21(19(26)11-28-31)23-30-20(13-36-23)22(33)29-16(10-14-5-4-6-15(27)9-14)12-32-24(34)17-7-2-3-8-18(17)25(32)35/h2-9,11,13,16H,10,12H2,1H3,(H,29,33)/t16-/m0/s1.

What are the key properties of 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide?

2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 523.98 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-1-methylpyrazol-5-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66766455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).