(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide

C21H24N6O3S — CID 135951574

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide
SMILESCCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1nnc2ccccn12
InChIInChI=1S/C21H24N6O3S/c1-2-3-9-16(23-20-15-8-4-5-10-17(15)31(29,30)26-20)21(28)22-13-12-19-25-24-18-11-6-7-14-27(18)19/h4-8,10-11,14,16H,2-3,9,12-13H2,1H3,(H,22,28)(H,23,26)/t16-/m1/s1
InChIKeyVYQJLAXQYWXDDM-MRXNPFEDSA-N
MW440.53 g/mol
LogP1.69
Rot. Bonds8

About (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide (PubChem CID 135951574) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide
PubChem CID135951574
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide
SMILESCCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1nnc2ccccn12
InChIInChI=1S/C21H24N6O3S/c1-2-3-9-16(23-20-15-8-4-5-10-17(15)31(29,30)26-20)21(28)22-13-12-19-25-24-18-11-6-7-14-27(18)19/h4-8,10-11,14,16H,2-3,9,12-13H2,1H3,(H,22,28)(H,23,26)/t16-/m1/s1
InChIKeyVYQJLAXQYWXDDM-MRXNPFEDSA-N
XLogP1.69
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide (CID 135951574) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide is CCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1nnc2ccccn12.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide?
The InChIKey is VYQJLAXQYWXDDM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-2-3-9-16(23-20-15-8-4-5-10-17(15)31(29,30)26-20)21(28)22-13-12-19-25-24-18-11-6-7-14-27(18)19/h4-8,10-11,14,16H,2-3,9,12-13H2,1H3,(H,22,28)(H,23,26)/t16-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide has a molecular weight of 440.53 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide is sourced from PubChem (CID 135951574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).