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

C22H27ClFN5OS — CID 45263972

IUPAC2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride
SMILESCl.Nc1c(F)cccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H26FN5OS.ClH/c23-18-8-5-7-17(20(18)24)22(29)25-10-3-4-11-27-12-14-28(15-13-27)21-16-6-1-2-9-19(16)30-26-21;/h1-2,5-9H,3-4,10-15,24H2,(H,25,29);1H
InChIKeyHUURBPZBVDKPRD-UHFFFAOYSA-N
MW464.01 g/mol
LogP3.77
Rot. Bonds7

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

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride (PubChem CID 45263972) has the molecular formula C22H27ClFN5OS and a molecular weight of 464.01 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride
PubChem CID45263972
Molecular FormulaC22H27ClFN5OS
Molecular Weight464.01 g/mol
Exact Mass463.16
IUPAC Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride
SMILESCl.Nc1c(F)cccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H26FN5OS.ClH/c23-18-8-5-7-17(20(18)24)22(29)25-10-3-4-11-27-12-14-28(15-13-27)21-16-6-1-2-9-19(16)30-26-21;/h1-2,5-9H,3-4,10-15,24H2,(H,25,29);1H
InChIKeyHUURBPZBVDKPRD-UHFFFAOYSA-N
XLogP3.77
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ziprasidone Impurity 10
CID 10150465
5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-fluoro-1,3-dihydro-indol-2-one
CID 10692136
1192U90
CID 127912
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-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluorobenzamide;hydrochloride
CID 45259379
tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
CID 45259399
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]cyclohexanecarboxamide
CID 72700476
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
CID 72700557
Benzo[d]isothiazole-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 3073070
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-benzo[d]isothiazol-3-one
CID 10002491
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
CID 10025331

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride (CID 45263972) is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride is Cl.Nc1c(F)cccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride?
The InChIKey is HUURBPZBVDKPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS.ClH/c23-18-8-5-7-17(20(18)24)22(29)25-10-3-4-11-27-12-14-28(15-13-27)21-16-6-1-2-9-19(16)30-26-21;/h1-2,5-9H,3-4,10-15,24H2,(H,25,29);1H.
What are the key properties of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride?
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride has a molecular weight of 464.01 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride is sourced from PubChem (CID 45263972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).