N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide

C16H21N3O3S — CID 126852546

IUPACN-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O
InChIInChI=1S/C16H21N3O3S/c1-2-3-8-16(20)17-11-12-18-14-6-4-5-7-15(14)19(13-9-10-13)23(18,21)22/h2,4-7,13H,1,3,8-12H2,(H,17,20)
InChIKeyKYBSOIQPHLNEFN-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.80
Rot. Bonds7

About N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide

N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide (PubChem CID 126852546) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide
PubChem CID126852546
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O
InChIInChI=1S/C16H21N3O3S/c1-2-3-8-16(20)17-11-12-18-14-6-4-5-7-15(14)19(13-9-10-13)23(18,21)22/h2,4-7,13H,1,3,8-12H2,(H,17,20)
InChIKeyKYBSOIQPHLNEFN-UHFFFAOYSA-N
XLogP1.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide?
The IUPAC name of N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide (CID 126852546) is N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide?
The canonical SMILES for N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide is C=CCCC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O.
What is the InChIKey of N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide?
The InChIKey is KYBSOIQPHLNEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-2-3-8-16(20)17-11-12-18-14-6-4-5-7-15(14)19(13-9-10-13)23(18,21)22/h2,4-7,13H,1,3,8-12H2,(H,17,20).
What are the key properties of N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide?
N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide has a molecular weight of 335.43 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]pent-4-enamide is sourced from PubChem (CID 126852546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).