2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride

C22H27Cl2N5OS — CID 45259386

IUPAC2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride
SMILESCl.Nc1cccc(Cl)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H26ClN5OS.ClH/c23-17-7-5-8-18(24)20(17)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
InChIKeyACWHLRSNICHJIE-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.29
Rot. Bonds7

About 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride (PubChem CID 45259386) has the molecular formula C22H27Cl2N5OS and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride
PubChem CID45259386
Molecular FormulaC22H27Cl2N5OS
Molecular Weight480.47 g/mol
Exact Mass479.13
IUPAC Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride
SMILESCl.Nc1cccc(Cl)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H26ClN5OS.ClH/c23-17-7-5-8-18(24)20(17)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
InChIKeyACWHLRSNICHJIE-UHFFFAOYSA-N
XLogP4.29
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.29
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

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CID 60854
Ziprasidone Hydrochloride
CID 219099
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CID 60853
1192U90
CID 127912
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3H-quinazolin-4-one
CID 10454774
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluorobenzamide;hydrochloride
CID 45259379
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride
CID 45263972
1,2,3,4-Tetrahydro-quinoline-8-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10694821
Benzo[d]isothiazole-3-carboxylic acid {2-[4-(3-chloro-phenyl)-piperazin-1-yl]-ethyl}-amide
CID 11741747
1h-Indole-7-carboxamide,n-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]-2,3-dihydro-
CID 11797166
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzamide;hydrochloride
CID 45259378
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 45259389

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride (CID 45259386) is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride is Cl.Nc1cccc(Cl)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride?
The InChIKey is ACWHLRSNICHJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS.ClH/c23-17-7-5-8-18(24)20(17)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]-6-chlorobenzamide;hydrochloride?
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chlorobenzamide;hydrochloride has a molecular weight of 480.47 g/mol, XLogP of 4.29, 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]-6-chlorobenzamide;hydrochloride is sourced from PubChem (CID 45259386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).