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

C22H27N5OS — CID 10501784

IUPAC2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide
SMILESNc1ccccc1C(=O)NCCCCN1CCN([14c]2nsc3ccccc32)CC1
InChIInChI=1S/C22H27N5OS/c23-19-9-3-1-7-17(19)22(28)24-11-5-6-12-26-13-15-27(16-14-26)21-18-8-2-4-10-20(18)29-25-21/h1-4,7-10H,5-6,11-16,23H2,(H,24,28)/i21+2
InChIKeyGMDXHLCLNHCEIC-HWILPRLSSA-N
MW411.55 g/mol
LogP3.21
Rot. Bonds7

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

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide (PubChem CID 10501784) has the molecular formula C22H27N5OS and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide
PubChem CID10501784
Molecular FormulaC22H27N5OS
Molecular Weight411.55 g/mol
Exact Mass411.20
IUPAC Name2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide
SMILESNc1ccccc1C(=O)NCCCCN1CCN([14c]2nsc3ccccc32)CC1
InChIInChI=1S/C22H27N5OS/c23-19-9-3-1-7-17(19)22(28)24-11-5-6-12-26-13-15-27(16-14-26)21-18-8-2-4-10-20(18)29-25-21/h1-4,7-10H,5-6,11-16,23H2,(H,24,28)/i21+2
InChIKeyGMDXHLCLNHCEIC-HWILPRLSSA-N
XLogP3.21
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.21
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

2-amino-N-(5-piperidin-1-ylpentyl)benzamide
CID 119947207
2-amino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 61249597
2-amino-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
CID 67835617
2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride
CID 119947504
2-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]benzamide
CID 119946742
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methoxybenzamide;hydrochloride
CID 45259374
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
CID 45259380
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride
CID 119946558
2-amino-N-dodecylbenzamide
CID 54099396
2-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 119947503
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
CID 10599194

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide?
The IUPAC name of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide (CID 10501784) is 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide.
What is the SMILES notation for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide?
The canonical SMILES for 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide is Nc1ccccc1C(=O)NCCCCN1CCN([14c]2nsc3ccccc32)CC1.
What is the InChIKey of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide?
The InChIKey is GMDXHLCLNHCEIC-HWILPRLSSA-N. The full InChI is InChI=1S/C22H27N5OS/c23-19-9-3-1-7-17(19)22(28)24-11-5-6-12-26-13-15-27(16-14-26)21-18-8-2-4-10-20(18)29-25-21/h1-4,7-10H,5-6,11-16,23H2,(H,24,28)/i21+2.
What are the key properties of 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide?
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide has a molecular weight of 411.55 g/mol, XLogP of 3.21, 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]benzamide is sourced from PubChem (CID 10501784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).