3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide

C28H34N4O7S — CID 175745489

About 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide

3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide (PubChem CID 175745489) has the molecular formula C28H34N4O7S and a molecular weight of 570.67 g/mol. Its IUPAC name is 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide
• PubChem CID: 175745489
• Molecular Formula: C28H34N4O7S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.21
• IUPAC Name: 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide
• SMILES: COc1ccccc1[C@@H](Cn1on(CC2CC(C(N)=O)C2)oc2c(C)c(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/C28H34N4O7S/c1-17-24-28(40-25(17)27-30-9-12-36-27)31(39-32(38-24)15-18-13-19(14-18)26(29)33)16-23(37-20-7-10-35-11-8-20)21-5-3-4-6-22(21)34-2/h3-6,9,12,18-20,23H,7-8,10-11,13-16H2,1-2H3,(H2,29,33)/t18?,19?,23-/m1/s1
• InChIKey: XIMPULLLOCJIJY-MTNXOHHFSA-N
• XLogP: 5.24
• TPSA: 132.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide?

The IUPAC name of 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide (CID 175745489) is 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide is COc1ccccc1[C@@H](Cn1on(CC2CC(C(N)=O)C2)oc2c(C)c(-c3ncco3)sc21)OC1CCOCC1.

What is the InChIKey of 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide?

The InChIKey is XIMPULLLOCJIJY-MTNXOHHFSA-N. The full InChI is InChI=1S/C28H34N4O7S/c1-17-24-28(40-25(17)27-30-9-12-36-27)31(39-32(38-24)15-18-13-19(14-18)26(29)33)16-23(37-20-7-10-35-11-8-20)21-5-3-4-6-22(21)34-2/h3-6,9,12,18-20,23H,7-8,10-11,13-16H2,1-2H3,(H2,29,33)/t18?,19?,23-/m1/s1.

What are the key properties of 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide?

3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 175745489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).