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

C23H29ClN4OS — CID 45259388

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride
SMILESCN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1ccccc1.Cl
InChIInChI=1S/C23H28N4OS.ClH/c1-25(23(28)19-9-3-2-4-10-19)13-7-8-14-26-15-17-27(18-16-26)22-20-11-5-6-12-21(20)29-24-22;/h2-6,9-12H,7-8,13-18H2,1H3;1H
InChIKeyUCADRIBMRIIORM-UHFFFAOYSA-N
MW445.03 g/mol
LogP4.39
Rot. Bonds7

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride (PubChem CID 45259388) has the molecular formula C23H29ClN4OS and a molecular weight of 445.03 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride
PubChem CID45259388
Molecular FormulaC23H29ClN4OS
Molecular Weight445.03 g/mol
Exact Mass444.18
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride
SMILESCN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1ccccc1.Cl
InChIInChI=1S/C23H28N4OS.ClH/c1-25(23(28)19-9-3-2-4-10-19)13-7-8-14-26-15-17-27(18-16-26)22-20-11-5-6-12-21(20)29-24-22;/h2-6,9-12H,7-8,13-18H2,1H3;1H
InChIKeyUCADRIBMRIIORM-UHFFFAOYSA-N
XLogP4.39
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3H-quinazolin-4-one
CID 10454774
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-5,5-dimethyl-thiazolidin-4-one
CID 10668966
2-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14096630
2-[6-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-hexyl]-isoindole-1,3-dione
CID 44286416
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluorobenzamide;hydrochloride
CID 45259379

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride (CID 45259388) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride is CN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1ccccc1.Cl.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The InChIKey is UCADRIBMRIIORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS.ClH/c1-25(23(28)19-9-3-2-4-10-19)13-7-8-14-26-15-17-27(18-16-26)22-20-11-5-6-12-21(20)29-24-22;/h2-6,9-12H,7-8,13-18H2,1H3;1H.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride has a molecular weight of 445.03 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 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]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 45259388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).