tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate

C32H43N7O5S3 — CID 166555439

About tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate

tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate (PubChem CID 166555439) has the molecular formula C32H43N7O5S3 and a molecular weight of 701.94 g/mol. Its IUPAC name is tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate
• PubChem CID: 166555439
• Molecular Formula: C32H43N7O5S3
• Molecular Weight: 701.94 g/mol
• Exact Mass: 701.25
• IUPAC Name: tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCCCN1CCCn2nc(C(=O)Nc3nc4ccc(NS(=O)(=O)c5cccs5)cc4s3)cc2C1
• InChI: InChI=1S/C32H43N7O5S3/c1-32(2,3)44-31(41)33-15-8-6-4-5-7-9-16-38-17-11-18-39-24(22-38)21-26(36-39)29(40)35-30-34-25-14-13-23(20-27(25)46-30)37-47(42,43)28-12-10-19-45-28/h10,12-14,19-21,37H,4-9,11,15-18,22H2,1-3H3,(H,33,41)(H,34,35,40)
• InChIKey: UIXJREVNDRJQEU-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.94
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate?

The IUPAC name of tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate (CID 166555439) is tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate?

The canonical SMILES for tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCCN1CCCn2nc(C(=O)Nc3nc4ccc(NS(=O)(=O)c5cccs5)cc4s3)cc2C1.

What is the InChIKey of tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate?

The InChIKey is UIXJREVNDRJQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O5S3/c1-32(2,3)44-31(41)33-15-8-6-4-5-7-9-16-38-17-11-18-39-24(22-38)21-26(36-39)29(40)35-30-34-25-14-13-23(20-27(25)46-30)37-47(42,43)28-12-10-19-45-28/h10,12-14,19-21,37H,4-9,11,15-18,22H2,1-3H3,(H,33,41)(H,34,35,40).

What are the key properties of tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate?

tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate has a molecular weight of 701.94 g/mol, XLogP of 6.68, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate is sourced from PubChem (CID 166555439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).