tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate

C26H28N4O7S5 — CID 166555050

About tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 166555050) has the molecular formula C26H28N4O7S5 and a molecular weight of 668.87 g/mol. Its IUPAC name is tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 166555050
• Molecular Formula: C26H28N4O7S5
• Molecular Weight: 668.87 g/mol
• Exact Mass: 668.06
• IUPAC Name: tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)Nc2nc3ccc(N(S(=O)(=O)c4cccs4)S(=O)(=O)c4cccs4)cc3s2)CC1
• InChI: InChI=1S/C26H28N4O7S5/c1-26(2,3)37-25(32)29-12-10-17(11-13-29)23(31)28-24-27-19-9-8-18(16-20(19)40-24)30(41(33,34)21-6-4-14-38-21)42(35,36)22-7-5-15-39-22/h4-9,14-17H,10-13H2,1-3H3,(H,27,28,31)
• InChIKey: FUDHTFTYECUSFA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 143.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.87
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate (CID 166555050) is tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2nc3ccc(N(S(=O)(=O)c4cccs4)S(=O)(=O)c4cccs4)cc3s2)CC1.

What is the InChIKey of tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is FUDHTFTYECUSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7S5/c1-26(2,3)37-25(32)29-12-10-17(11-13-29)23(31)28-24-27-19-9-8-18(16-20(19)40-24)30(41(33,34)21-6-4-14-38-21)42(35,36)22-7-5-15-39-22/h4-9,14-17H,10-13H2,1-3H3,(H,27,28,31).

What are the key properties of tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 668.87 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 166555050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).