tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

C23H28N4O3S — CID 56538350

About tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56538350) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
• PubChem CID: 56538350
• Molecular Formula: C23H28N4O3S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.19
• IUPAC Name: tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1nc2ccc(NC(=O)c3cccn3C3CCN(C(=O)OC(C)(C)C)CC3)cc2s1
• InChI: InChI=1S/C23H28N4O3S/c1-15-24-18-8-7-16(14-20(18)31-15)25-21(28)19-6-5-11-27(19)17-9-12-26(13-10-17)22(29)30-23(2,3)4/h5-8,11,14,17H,9-10,12-13H2,1-4H3,(H,25,28)
• InChIKey: NHJFCMLORZYTRK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 56538350) is tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is Cc1nc2ccc(NC(=O)c3cccn3C3CCN(C(=O)OC(C)(C)C)CC3)cc2s1.

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

The InChIKey is NHJFCMLORZYTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15-24-18-8-7-16(14-20(18)31-15)25-21(28)19-6-5-11-27(19)17-9-12-26(13-10-17)22(29)30-23(2,3)4/h5-8,11,14,17H,9-10,12-13H2,1-4H3,(H,25,28).

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

tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56538350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).