4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile

C25H29N5O3S — CID 135737734

IUPAC4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H29N5O3S/c1-2-3-7-22(27-24-21-6-4-5-8-23(21)34(32,33)28-24)25(31)30-15-13-29(14-16-30)18-20-11-9-19(17-26)10-12-20/h4-6,8-12,22H,2-3,7,13-16,18H2,1H3,(H,27,28)
InChIKeyVEKZVALYSQDKIZ-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.50
Rot. Bonds7

About 4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 135737734) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID135737734
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H29N5O3S/c1-2-3-7-22(27-24-21-6-4-5-8-23(21)34(32,33)28-24)25(31)30-15-13-29(14-16-30)18-20-11-9-19(17-26)10-12-20/h4-6,8-12,22H,2-3,7,13-16,18H2,1H3,(H,27,28)
InChIKeyVEKZVALYSQDKIZ-UHFFFAOYSA-N
XLogP2.50
TPSA105.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
N-tert-butyl-2-[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]acetamide
CID 135893970
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide
CID 135883160
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]hexan-1-one
CID 135954882
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one
CID 135975866
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
CID 135756561
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
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-piperidin-3-ylhexanamide;hydrochloride
CID 137140916
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile (CID 135737734) is 4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is VEKZVALYSQDKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-2-3-7-22(27-24-21-6-4-5-8-23(21)34(32,33)28-24)25(31)30-15-13-29(14-16-30)18-20-11-9-19(17-26)10-12-20/h4-6,8-12,22H,2-3,7,13-16,18H2,1H3,(H,27,28).
What are the key properties of 4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 479.61 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 135737734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).