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

C22H27ClN4OS — CID 45259398

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C22H26N4OS.ClH/c27-22(18-8-2-1-3-9-18)23-12-6-7-13-25-14-16-26(17-15-25)21-19-10-4-5-11-20(19)28-24-21;/h1-5,8-11H,6-7,12-17H2,(H,23,27);1H
InChIKeyKKPSHDOACNZGNT-UHFFFAOYSA-N
MW431.01 g/mol
LogP4.05
Rot. Bonds7

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride (PubChem CID 45259398) has the molecular formula C22H27ClN4OS and a molecular weight of 431.01 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
PubChem CID45259398
Molecular FormulaC22H27ClN4OS
Molecular Weight431.01 g/mol
Exact Mass430.16
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C22H26N4OS.ClH/c27-22(18-8-2-1-3-9-18)23-12-6-7-13-25-14-16-26(17-15-25)21-19-10-4-5-11-20(19)28-24-21;/h1-5,8-11H,6-7,12-17H2,(H,23,27);1H
InChIKeyKKPSHDOACNZGNT-UHFFFAOYSA-N
XLogP4.05
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.01
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]benzamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

Perospirone
CID 115368
SM 9018
CID 115367
Tiospirone
CID 55752
8-(4-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)butyl)-8-azaspiro(4.5)decane-7,9-dione hydrochloride
CID 55751
Ziprasidone Impurity 10
CID 10150465
1192U90
CID 127912
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 10002242
N-[4-{4-(1,2-benzisothiazol-3-yl)-1-piperazinyl}butyl]phthalimide
CID 10093606
8-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 10432760
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3H-quinazolin-4-one
CID 10454774
3-Amino-benzo[b]thiophene-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10576148
2-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14096630

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride (CID 45259398) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride is Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
The InChIKey is KKPSHDOACNZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS.ClH/c27-22(18-8-2-1-3-9-18)23-12-6-7-13-25-14-16-26(17-15-25)21-19-10-4-5-11-20(19)28-24-21;/h1-5,8-11H,6-7,12-17H2,(H,23,27);1H.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride has a molecular weight of 431.01 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride is sourced from PubChem (CID 45259398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).