N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide

C27H25ClN4O4S — CID 166789357

About N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide

N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide (PubChem CID 166789357) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide
• PubChem CID: 166789357
• Molecular Formula: C27H25ClN4O4S
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.13
• IUPAC Name: N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide
• SMILES: CN(Cc1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)c2s1)C(=O)CCC=O
• InChI: InChI=1S/C27H25ClN4O4S/c1-32(24(34)3-2-8-33)14-17-12-22-27(37-17)18(4-7-30-22)19-11-16(28)9-15-10-23(35-25(15)19)26-20-13-29-6-5-21(20)31-36-26/h4,7-9,11-12,23,29H,2-3,5-6,10,13-14H2,1H3
• InChIKey: XKAJVUUFXVKKQK-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide?

The IUPAC name of N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide (CID 166789357) is N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide.

What is the SMILES notation for N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide?

The canonical SMILES for N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide is CN(Cc1cc2nccc(-c3cc(Cl)cc4c3OC(c3onc5c3CNCC5)C4)c2s1)C(=O)CCC=O.

What is the InChIKey of N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide?

The InChIKey is XKAJVUUFXVKKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-32(24(34)3-2-8-33)14-17-12-22-27(37-17)18(4-7-30-22)19-11-16(28)9-15-10-23(35-25(15)19)26-20-13-29-6-5-21(20)31-36-26/h4,7-9,11-12,23,29H,2-3,5-6,10,13-14H2,1H3.

What are the key properties of N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide?

N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide has a molecular weight of 537.04 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 166789357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).