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

C25H32ClN5O3S — CID 45259393

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

ethyl N-[2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride (PubChem CID 45259393) has the molecular formula C25H32ClN5O3S and a molecular weight of 518.08 g/mol. Its IUPAC name is ethyl N-[2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: ethyl N-[2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
• PubChem CID: 45259393
• Molecular Formula: C25H32ClN5O3S
• Molecular Weight: 518.08 g/mol
• Exact Mass: 517.19
• IUPAC Name: ethyl N-[2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
• SMILES: CCOC(=O)Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl
• InChI: InChI=1S/C25H31N5O3S.ClH/c1-2-33-25(32)27-21-11-5-3-9-19(21)24(31)26-13-7-8-14-29-15-17-30(18-16-29)23-20-10-4-6-12-22(20)34-28-23;/h3-6,9-12H,2,7-8,13-18H2,1H3,(H,26,31)(H,27,32);1H
• InChIKey: LXCMUVJDILDLJU-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	4.62
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 ethyl N-[2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride?

The IUPAC name of ethyl N-[2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride (CID 45259393) is ethyl N-[2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride.

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

The canonical SMILES for ethyl N-[2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride is CCOC(=O)Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl.

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

The InChIKey is LXCMUVJDILDLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S.ClH/c1-2-33-25(32)27-21-11-5-3-9-19(21)24(31)26-13-7-8-14-29-15-17-30(18-16-29)23-20-10-4-6-12-22(20)34-28-23;/h3-6,9-12H,2,7-8,13-18H2,1H3,(H,26,31)(H,27,32);1H.

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

ethyl N-[2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride has a molecular weight of 518.08 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 45259393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).