N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide

C31H41N5O5S2 — CID 155990243

About N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide

N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide (PubChem CID 155990243) has the molecular formula C31H41N5O5S2 and a molecular weight of 627.83 g/mol. Its IUPAC name is N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide
• PubChem CID: 155990243
• Molecular Formula: C31H41N5O5S2
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.25
• IUPAC Name: N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide
• SMILES: COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cc3csc(NS(C)(=O)=O)n3)Cc3cccc(C)c32)cc1
• InChI: InChI=1S/C31H41N5O5S2/c1-22(2)34-14-7-15-36(29(38)18-24-10-12-27(41-4)13-11-24)30-23(3)8-6-9-25(30)20-35(17-16-34)28(37)19-26-21-42-31(32-26)33-43(5,39)40/h6,8-13,21-22H,7,14-20H2,1-5H3,(H,32,33)
• InChIKey: VYPGVDLUKSWYLM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide (CID 155990243) is N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide is COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cc3csc(NS(C)(=O)=O)n3)Cc3cccc(C)c32)cc1.

What is the InChIKey of N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide?

The InChIKey is VYPGVDLUKSWYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5S2/c1-22(2)34-14-7-15-36(29(38)18-24-10-12-27(41-4)13-11-24)30-23(3)8-6-9-25(30)20-35(17-16-34)28(37)19-26-21-42-31(32-26)33-43(5,39)40/h6,8-13,21-22H,7,14-20H2,1-5H3,(H,32,33).

What are the key properties of N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide?

N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide has a molecular weight of 627.83 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[2-(4-methoxyphenyl)acetyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methanesulfonamide is sourced from PubChem (CID 155990243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).