(2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

C25H30FN5O3S2 — CID 87541932

About (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

(2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide (PubChem CID 87541932) has the molecular formula C25H30FN5O3S2 and a molecular weight of 531.68 g/mol. Its IUPAC name is (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
• PubChem CID: 87541932
• Molecular Formula: C25H30FN5O3S2
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.18
• IUPAC Name: (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
• SMILES: CN1CCN(S(=O)(=O)c2ccc([C@@H](CC3CCCC3)C(=O)Nc3nc4ccc(F)nc4s3)cc2)CC1
• InChI: InChI=1S/C25H30FN5O3S2/c1-30-12-14-31(15-13-30)36(33,34)19-8-6-18(7-9-19)20(16-17-4-2-3-5-17)23(32)29-25-27-21-10-11-22(26)28-24(21)35-25/h6-11,17,20H,2-5,12-16H2,1H3,(H,27,29,32)/t20-/m1/s1
• InChIKey: SKXLUROMKNQQJI-HXUWFJFHSA-N
• XLogP: 4.07
• TPSA: 95.50 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	531.68
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

The IUPAC name of (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide (CID 87541932) is (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide.

What is the SMILES notation for (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

The canonical SMILES for (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide is CN1CCN(S(=O)(=O)c2ccc([C@@H](CC3CCCC3)C(=O)Nc3nc4ccc(F)nc4s3)cc2)CC1.

What is the InChIKey of (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

The InChIKey is SKXLUROMKNQQJI-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30FN5O3S2/c1-30-12-14-31(15-13-30)36(33,34)19-8-6-18(7-9-19)20(16-17-4-2-3-5-17)23(32)29-25-27-21-10-11-22(26)28-24(21)35-25/h6-11,17,20H,2-5,12-16H2,1H3,(H,27,29,32)/t20-/m1/s1.

What are the key properties of (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

(2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide has a molecular weight of 531.68 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide is sourced from PubChem (CID 87541932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).