2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one

C24H27FN4O4S — CID 135954882

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H27FN4O4S/c1-2-3-10-20(26-22-19-9-4-5-11-21(19)34(32,33)27-22)24(31)29-14-12-28(13-15-29)23(30)17-7-6-8-18(25)16-17/h4-9,11,16,20H,2-3,10,12-15H2,1H3,(H,26,27)
InChIKeyQRHAUPIGNSXXNB-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.41
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one (PubChem CID 135954882) has the molecular formula C24H27FN4O4S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one
PubChem CID135954882
Molecular FormulaC24H27FN4O4S
Molecular Weight486.57 g/mol
Exact Mass486.17
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H27FN4O4S/c1-2-3-10-20(26-22-19-9-4-5-11-21(19)34(32,33)27-22)24(31)29-14-12-28(13-15-29)23(30)17-7-6-8-18(25)16-17/h4-9,11,16,20H,2-3,10,12-15H2,1H3,(H,26,27)
InChIKeyQRHAUPIGNSXXNB-UHFFFAOYSA-N
XLogP2.41
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one
CID 135957806
4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile
CID 135737734
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide
CID 135815843
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135997865
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
CID 137140916

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one (CID 135954882) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one?
The InChIKey is QRHAUPIGNSXXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S/c1-2-3-10-20(26-22-19-9-4-5-11-21(19)34(32,33)27-22)24(31)29-14-12-28(13-15-29)23(30)17-7-6-8-18(25)16-17/h4-9,11,16,20H,2-3,10,12-15H2,1H3,(H,26,27).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one has a molecular weight of 486.57 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 135954882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).