tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride

C27H36ClN5O3S — CID 45259399

About tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride

tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride (PubChem CID 45259399) has the molecular formula C27H36ClN5O3S and a molecular weight of 546.14 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
• PubChem CID: 45259399
• Molecular Formula: C27H36ClN5O3S
• Molecular Weight: 546.14 g/mol
• Exact Mass: 545.22
• IUPAC Name: tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
• InChI: InChI=1S/C27H35N5O3S.ClH/c1-27(2,3)35-26(34)29-21-12-10-20(11-13-21)25(33)28-14-6-7-15-31-16-18-32(19-17-31)24-22-8-4-5-9-23(22)36-30-24;/h4-5,8-13H,6-7,14-19H2,1-3H3,(H,28,33)(H,29,34);1H
• InChIKey: HHOZFUHZYWAGAN-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.14
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride?

The IUPAC name of tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride (CID 45259399) is tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride.

What is the SMILES notation for tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride?

The canonical SMILES for tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride is CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl.

What is the InChIKey of tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride?

The InChIKey is HHOZFUHZYWAGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S.ClH/c1-27(2,3)35-26(34)29-21-12-10-20(11-13-21)25(33)28-14-6-7-15-31-16-18-32(19-17-31)24-22-8-4-5-9-23(22)36-30-24;/h4-5,8-13H,6-7,14-19H2,1-3H3,(H,28,33)(H,29,34);1H.

What are the key properties of tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride?

tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride has a molecular weight of 546.14 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 45259399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).