2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

C29H32N8O4S — CID 70954701

About 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (PubChem CID 70954701) has the molecular formula C29H32N8O4S and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
• PubChem CID: 70954701
• Molecular Formula: C29H32N8O4S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.23
• IUPAC Name: 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
• SMILES: Cc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(S(=O)(=O)c4cnoc4C)CC3)c(c1)CCc1cncc(c1)N2
• InChI: InChI=1S/C29H32N8O4S/c1-18-14-31-29-34-24-11-21(15-30-16-24)3-4-22-13-23(33-28(18)36-29)5-6-25(22)35-27(38)12-20-7-9-37(10-8-20)42(39,40)26-17-32-41-19(26)2/h5-6,11,13-17,20H,3-4,7-10,12H2,1-2H3,(H,35,38)(H2,31,33,34,36)
• InChIKey: CTVXETPXQDDDIJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 155.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?

The IUPAC name of 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (CID 70954701) is 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.

What is the SMILES notation for 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?

The canonical SMILES for 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is Cc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(S(=O)(=O)c4cnoc4C)CC3)c(c1)CCc1cncc(c1)N2.

What is the InChIKey of 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?

The InChIKey is CTVXETPXQDDDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4S/c1-18-14-31-29-34-24-11-21(15-30-16-24)3-4-22-13-23(33-28(18)36-29)5-6-25(22)35-27(38)12-20-7-9-37(10-8-20)42(39,40)26-17-32-41-19(26)2/h5-6,11,13-17,20H,3-4,7-10,12H2,1-2H3,(H,35,38)(H2,31,33,34,36).

What are the key properties of 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?

2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide has a molecular weight of 588.69 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is sourced from PubChem (CID 70954701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).