N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide

C27H24ClN5O3S — CID 86646004

About N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide

N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide (PubChem CID 86646004) has the molecular formula C27H24ClN5O3S and a molecular weight of 534.04 g/mol. Its IUPAC name is N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide
• PubChem CID: 86646004
• Molecular Formula: C27H24ClN5O3S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.13
• IUPAC Name: N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide
• SMILES: CCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CCl)sc2n1
• InChI: InChI=1S/C27H24ClN5O3S/c1-4-16-8-9-19(30-24(35)17-6-5-7-18(12-17)27(2,3)15-29)13-21(16)36-23-11-10-20-25(33-23)37-26(31-20)32-22(34)14-28/h5-13H,4,14H2,1-3H3,(H,30,35)(H,31,32,34)
• InChIKey: PLWBEUHHFRFUAW-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide?

The IUPAC name of N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide (CID 86646004) is N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide.

What is the SMILES notation for N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide?

The canonical SMILES for N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide is CCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CCl)sc2n1.

What is the InChIKey of N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide?

The InChIKey is PLWBEUHHFRFUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3S/c1-4-16-8-9-19(30-24(35)17-6-5-7-18(12-17)27(2,3)15-29)13-21(16)36-23-11-10-20-25(33-23)37-26(31-20)32-22(34)14-28/h5-13H,4,14H2,1-3H3,(H,30,35)(H,31,32,34).

What are the key properties of N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide?

N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide has a molecular weight of 534.04 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide is sourced from PubChem (CID 86646004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).