tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate

C23H29N7O8S3 — CID 90082169

About tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate

tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate (PubChem CID 90082169) has the molecular formula C23H29N7O8S3 and a molecular weight of 627.73 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate
• PubChem CID: 90082169
• Molecular Formula: C23H29N7O8S3
• Molecular Weight: 627.73 g/mol
• Exact Mass: 627.12
• IUPAC Name: tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate
• SMILES: COCCS(=O)(=O)C(c1nnc(CNS(=O)(=O)NC(=O)OC(C)(C)C)o1)c1nc2ccc(-c3cnn(C)c3)cc2s1
• InChI: InChI=1S/C23H29N7O8S3/c1-23(2,3)38-22(31)29-41(34,35)25-12-18-27-28-20(37-18)19(40(32,33)9-8-36-5)21-26-16-7-6-14(10-17(16)39-21)15-11-24-30(4)13-15/h6-7,10-11,13,19,25H,8-9,12H2,1-5H3,(H,29,31)
• InChIKey: WHJVYIMZDLDYNR-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 197.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.73
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate?

The IUPAC name of tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate (CID 90082169) is tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate is COCCS(=O)(=O)C(c1nnc(CNS(=O)(=O)NC(=O)OC(C)(C)C)o1)c1nc2ccc(-c3cnn(C)c3)cc2s1.

What is the InChIKey of tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate?

The InChIKey is WHJVYIMZDLDYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O8S3/c1-23(2,3)38-22(31)29-41(34,35)25-12-18-27-28-20(37-18)19(40(32,33)9-8-36-5)21-26-16-7-6-14(10-17(16)39-21)15-11-24-30(4)13-15/h6-7,10-11,13,19,25H,8-9,12H2,1-5H3,(H,29,31).

What are the key properties of tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate?

tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate has a molecular weight of 627.73 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[2-methoxyethylsulfonyl-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]carbamate is sourced from PubChem (CID 90082169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).