N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride

C22H27ClN4O2S — CID 45259376

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1O
InChIInChI=1S/C22H26N4O2S.ClH/c27-19-9-3-1-7-17(19)22(28)23-11-5-6-12-25-13-15-26(16-14-25)21-18-8-2-4-10-20(18)29-24-21;/h1-4,7-10,27H,5-6,11-16H2,(H,23,28);1H
InChIKeyYYADFERWNSQIMU-UHFFFAOYSA-N
MW447.00 g/mol
LogP3.76
Rot. Bonds7

About N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride (PubChem CID 45259376) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride
PubChem CID45259376
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1O
InChIInChI=1S/C22H26N4O2S.ClH/c27-19-9-3-1-7-17(19)22(28)23-11-5-6-12-25-13-15-26(16-14-25)21-18-8-2-4-10-20(18)29-24-21;/h1-4,7-10,27H,5-6,11-16H2,(H,23,28);1H
InChIKeyYYADFERWNSQIMU-UHFFFAOYSA-N
XLogP3.76
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride (CID 45259376) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride is Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1O.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride?
The InChIKey is YYADFERWNSQIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.ClH/c27-19-9-3-1-7-17(19)22(28)23-11-5-6-12-25-13-15-26(16-14-25)21-18-8-2-4-10-20(18)29-24-21;/h1-4,7-10,27H,5-6,11-16H2,(H,23,28);1H.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride has a molecular weight of 447.00 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydroxybenzamide;hydrochloride is sourced from PubChem (CID 45259376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).