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

C24H30ClN5O2S — CID 45259400

IUPAC4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
SMILESCC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIInChI=1S/C24H29N5O2S.ClH/c1-18(30)26-20-10-8-19(9-11-20)24(31)25-12-4-5-13-28-14-16-29(17-15-28)23-21-6-2-3-7-22(21)32-27-23;/h2-3,6-11H,4-5,12-17H2,1H3,(H,25,31)(H,26,30);1H
InChIKeyBGTUOYIMVWLASS-UHFFFAOYSA-N
MW488.06 g/mol
LogP4.01
Rot. Bonds8

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

4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride (PubChem CID 45259400) has the molecular formula C24H30ClN5O2S and a molecular weight of 488.06 g/mol. Its IUPAC name is 4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
PubChem CID45259400
Molecular FormulaC24H30ClN5O2S
Molecular Weight488.06 g/mol
Exact Mass487.18
IUPAC Name4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
SMILESCC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIInChI=1S/C24H29N5O2S.ClH/c1-18(30)26-20-10-8-19(9-11-20)24(31)25-12-4-5-13-28-14-16-29(17-15-28)23-21-6-2-3-7-22(21)32-27-23;/h2-3,6-11H,4-5,12-17H2,1H3,(H,25,31)(H,26,30);1H
InChIKeyBGTUOYIMVWLASS-UHFFFAOYSA-N
XLogP4.01
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.06
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
CID 45259399
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 10620723
4-acetamido-N-[4-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide
CID 67835646
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]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
CID 45259380
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
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
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 13232485
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-5-chloro-1-methylpyrazole-4-carboxamide
CID 91468418
3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 174338775

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
The IUPAC name of 4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride (CID 45259400) is 4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride.
What is the SMILES notation for 4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
The canonical SMILES for 4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride is CC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl.
What is the InChIKey of 4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
The InChIKey is BGTUOYIMVWLASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S.ClH/c1-18(30)26-20-10-8-19(9-11-20)24(31)25-12-4-5-13-28-14-16-29(17-15-28)23-21-6-2-3-7-22(21)32-27-23;/h2-3,6-11H,4-5,12-17H2,1H3,(H,25,31)(H,26,30);1H.
What are the key properties of 4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride?
4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride has a molecular weight of 488.06 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride is sourced from PubChem (CID 45259400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).