N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide

C16H18N4O4S — CID 166411589

IUPACN-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C16H18N4O4S/c1-2-14(21)17-11-15(22)19-7-9-20(10-8-19)16-12-5-3-4-6-13(12)25(23,24)18-16/h2-6H,1,7-11H2,(H,17,21)
InChIKeyWJJLVDKDHZTDQT-UHFFFAOYSA-N
MW362.41 g/mol
LogP-0.42
Rot. Bonds3

About N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide

N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide (PubChem CID 166411589) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide
PubChem CID166411589
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C16H18N4O4S/c1-2-14(21)17-11-15(22)19-7-9-20(10-8-19)16-12-5-3-4-6-13(12)25(23,24)18-16/h2-6H,1,7-11H2,(H,17,21)
InChIKeyWJJLVDKDHZTDQT-UHFFFAOYSA-N
XLogP-0.42
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide (CID 166411589) is N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide?
The InChIKey is WJJLVDKDHZTDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-2-14(21)17-11-15(22)19-7-9-20(10-8-19)16-12-5-3-4-6-13(12)25(23,24)18-16/h2-6H,1,7-11H2,(H,17,21).
What are the key properties of N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide?
N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide has a molecular weight of 362.41 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 166411589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).