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

C21H26ClN5OS — CID 67841314

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccn1
InChIInChI=1S/C21H25N5OS.ClH/c27-21(18-8-3-4-10-22-18)23-11-5-6-12-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)28-24-20;/h1-4,7-10H,5-6,11-16H2,(H,23,27);1H
InChIKeySNGDXCGWBINWJP-UHFFFAOYSA-N
MW431.99 g/mol
LogP3.45
Rot. Bonds7

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride (PubChem CID 67841314) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
PubChem CID67841314
Molecular FormulaC21H26ClN5OS
Molecular Weight431.99 g/mol
Exact Mass431.15
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccn1
InChIInChI=1S/C21H25N5OS.ClH/c27-21(18-8-3-4-10-22-18)23-11-5-6-12-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)28-24-20;/h1-4,7-10H,5-6,11-16H2,(H,23,27);1H
InChIKeySNGDXCGWBINWJP-UHFFFAOYSA-N
XLogP3.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 10620723
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546
4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
CID 45259400
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
CID 45259380
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
CID 10599194
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methoxybenzamide;hydrochloride
CID 45259374
tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate
CID 10506005
tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
CID 45259399
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-N-pyridin-2-ylacetamide
CID 70254311
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264
N-[6-(pyridine-2-carbonylamino)hexyl]pyridine-2-carboxamide;hydrochloride
CID 54601367

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride (CID 67841314) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride is Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccn1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride?
The InChIKey is SNGDXCGWBINWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS.ClH/c27-21(18-8-3-4-10-22-18)23-11-5-6-12-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)28-24-20;/h1-4,7-10H,5-6,11-16H2,(H,23,27);1H.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride has a molecular weight of 431.99 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 67841314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).