5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride

C21H26Cl2N4OS — CID 120731329

IUPAC5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCCCc1nc2ccccc2s1)N1CCNCC1c1cccnc1
InChIInChI=1S/C21H24N4OS.2ClH/c26-21(25-13-12-23-15-18(25)16-6-5-11-22-14-16)10-4-3-9-20-24-17-7-1-2-8-19(17)27-20;;/h1-2,5-8,11,14,18,23H,3-4,9-10,12-13,15H2;2*1H
InChIKeyRHVONMAZCQFYDF-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.42
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride

5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride (PubChem CID 120731329) has the molecular formula C21H26Cl2N4OS and a molecular weight of 453.44 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride
PubChem CID120731329
Molecular FormulaC21H26Cl2N4OS
Molecular Weight453.44 g/mol
Exact Mass452.12
IUPAC Name5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCCCc1nc2ccccc2s1)N1CCNCC1c1cccnc1
InChIInChI=1S/C21H24N4OS.2ClH/c26-21(25-13-12-23-15-18(25)16-6-5-11-22-14-16)10-4-3-9-20-24-17-7-1-2-8-19(17)27-20;;/h1-2,5-8,11,14,18,23H,3-4,9-10,12-13,15H2;2*1H
InChIKeyRHVONMAZCQFYDF-UHFFFAOYSA-N
XLogP4.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride with MolForge

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Related Compounds

1-(2-pyridin-3-ylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 120730142
4-cyclohexyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120729739
4-(3,4-difluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120728910
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016
1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
CID 120730031
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120732430
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-2-phenylacetamide;hydrochloride
CID 120730149
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride (CID 120731329) is 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride is Cl.Cl.O=C(CCCCc1nc2ccccc2s1)N1CCNCC1c1cccnc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride?
The InChIKey is RHVONMAZCQFYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.2ClH/c26-21(25-13-12-23-15-18(25)16-6-5-11-22-14-16)10-4-3-9-20-24-17-7-1-2-8-19(17)27-20;;/h1-2,5-8,11,14,18,23H,3-4,9-10,12-13,15H2;2*1H.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride?
5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride has a molecular weight of 453.44 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride is sourced from PubChem (CID 120731329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).