N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C31H36N4O7S — CID 133068124

About N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 133068124) has the molecular formula C31H36N4O7S and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 133068124
• Molecular Formula: C31H36N4O7S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.23
• IUPAC Name: N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCNS(=O)(=O)c1c(C)noc1C)CCOCCO2
• InChI: InChI=1S/C31H36N4O7S/c1-20-30(22(3)41-33-20)26-8-9-28-27(18-26)17-24-6-5-7-25(16-24)19-35(12-13-39-14-15-40-28)29(36)10-11-32-43(37,38)31-21(2)34-42-23(31)4/h5-9,16,18,32H,10-15,17,19H2,1-4H3
• InChIKey: ZTRNDEHWPCYDPA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 137.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 133068124) is N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCNS(=O)(=O)c1c(C)noc1C)CCOCCO2.

What is the InChIKey of N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is ZTRNDEHWPCYDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O7S/c1-20-30(22(3)41-33-20)26-8-9-28-27(18-26)17-24-6-5-7-25(16-24)19-35(12-13-39-14-15-40-28)29(36)10-11-32-43(37,38)31-21(2)34-42-23(31)4/h5-9,16,18,32H,10-15,17,19H2,1-4H3.

What are the key properties of N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 608.72 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 133068124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).