(E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide

C27H29F2N3O4S2 — CID 87325581

About (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide

(E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide (PubChem CID 87325581) has the molecular formula C27H29F2N3O4S2 and a molecular weight of 561.68 g/mol. Its IUPAC name is (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide
• PubChem CID: 87325581
• Molecular Formula: C27H29F2N3O4S2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.16
• IUPAC Name: (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide
• SMILES: CCCCOc1ccc2nc(NC(=O)/C(=C/C3CC(F)C(F)C3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
• InChI: InChI=1S/C27H29F2N3O4S2/c1-2-3-12-36-24-11-10-23-26(31-24)37-27(30-23)32-25(33)20(13-16-14-21(28)22(29)15-16)17-4-6-18(7-5-17)38(34,35)19-8-9-19/h4-7,10-11,13,16,19,21-22H,2-3,8-9,12,14-15H2,1H3,(H,30,32,33)/b20-13+
• InChIKey: ZANPIJQOWFASKH-DEDYPNTBSA-N
• XLogP: 5.91
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide?

The IUPAC name of (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide (CID 87325581) is (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide?

The canonical SMILES for (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide is CCCCOc1ccc2nc(NC(=O)/C(=C/C3CC(F)C(F)C3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1.

What is the InChIKey of (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide?

The InChIKey is ZANPIJQOWFASKH-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H29F2N3O4S2/c1-2-3-12-36-24-11-10-23-26(31-24)37-27(30-23)32-25(33)20(13-16-14-21(28)22(29)15-16)17-4-6-18(7-5-17)38(34,35)19-8-9-19/h4-7,10-11,13,16,19,21-22H,2-3,8-9,12,14-15H2,1H3,(H,30,32,33)/b20-13+.

What are the key properties of (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide?

(E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide has a molecular weight of 561.68 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide is sourced from PubChem (CID 87325581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).