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

C22H28ClN5OS — CID 67835617

IUPAC2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
SMILESCl.Nc1ccccc1C(=O)NCCCCN1CCN(c2snc3ccccc23)CC1
InChIInChI=1S/C22H27N5OS.ClH/c23-19-9-3-1-7-17(19)21(28)24-11-5-6-12-26-13-15-27(16-14-26)22-18-8-2-4-10-20(18)25-29-22;/h1-4,7-10H,5-6,11-16,23H2,(H,24,28);1H
InChIKeyIMXVPJSNXKIPTC-UHFFFAOYSA-N
MW446.02 g/mol
LogP3.63
Rot. Bonds7

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

2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride (PubChem CID 67835617) has the molecular formula C22H28ClN5OS and a molecular weight of 446.02 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
PubChem CID67835617
Molecular FormulaC22H28ClN5OS
Molecular Weight446.02 g/mol
Exact Mass445.17
IUPAC Name2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
SMILESCl.Nc1ccccc1C(=O)NCCCCN1CCN(c2snc3ccccc23)CC1
InChIInChI=1S/C22H27N5OS.ClH/c23-19-9-3-1-7-17(19)21(28)24-11-5-6-12-26-13-15-27(16-14-26)22-18-8-2-4-10-20(18)25-29-22;/h1-4,7-10H,5-6,11-16,23H2,(H,24,28);1H
InChIKeyIMXVPJSNXKIPTC-UHFFFAOYSA-N
XLogP3.63
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 53.63
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

4-acetamido-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide
CID 67835646
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CID 119947207
2-amino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 61249597
2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride
CID 119947504
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide
CID 10501784
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methoxybenzamide;hydrochloride
CID 45259374
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
CID 10599194
2-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 119947503
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
CID 45259380
2-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]benzamide
CID 119946742
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride (CID 67835617) is 2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride is Cl.Nc1ccccc1C(=O)NCCCCN1CCN(c2snc3ccccc23)CC1.
What is the InChIKey of 2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
The InChIKey is IMXVPJSNXKIPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS.ClH/c23-19-9-3-1-7-17(19)21(28)24-11-5-6-12-26-13-15-27(16-14-26)22-18-8-2-4-10-20(18)25-29-22;/h1-4,7-10H,5-6,11-16,23H2,(H,24,28);1H.
What are the key properties of 2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride has a molecular weight of 446.02 g/mol, XLogP of 3.63, 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-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride is sourced from PubChem (CID 67835617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).