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

C22H26ClN5O3S — CID 45259380

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O3S.ClH/c28-22(17-7-1-3-9-19(17)27(29)30)23-11-5-6-12-25-13-15-26(16-14-25)21-18-8-2-4-10-20(18)31-24-21;/h1-4,7-10H,5-6,11-16H2,(H,23,28);1H
InChIKeyBUPOFWIUPYGRKI-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.96
Rot. Bonds8

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride (PubChem CID 45259380) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
PubChem CID45259380
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O3S.ClH/c28-22(17-7-1-3-9-19(17)27(29)30)23-11-5-6-12-25-13-15-26(16-14-25)21-18-8-2-4-10-20(18)31-24-21;/h1-4,7-10H,5-6,11-16H2,(H,23,28);1H
InChIKeyBUPOFWIUPYGRKI-UHFFFAOYSA-N
XLogP3.96
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 10620723
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
CID 10599194
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
4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
CID 45259400
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
CID 45259399
2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896553
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 13232485

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride (CID 45259380) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride is Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride?
The InChIKey is BUPOFWIUPYGRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S.ClH/c28-22(17-7-1-3-9-19(17)27(29)30)23-11-5-6-12-25-13-15-26(16-14-25)21-18-8-2-4-10-20(18)31-24-21;/h1-4,7-10H,5-6,11-16H2,(H,23,28);1H.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride has a molecular weight of 476.00 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 45259380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).