N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C21H24N4O3S — CID 135958949

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCCN1CCc2ccccc2C1
InChIInChI=1S/C21H24N4O3S/c26-20(22-12-14-25-13-10-16-5-1-2-6-17(16)15-25)9-11-23-21-18-7-3-4-8-19(18)29(27,28)24-21/h1-8H,9-15H2,(H,22,26)(H,23,24)
InChIKeyATVHWQZFFRWHMU-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.29
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135958949) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135958949
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCCN1CCc2ccccc2C1
InChIInChI=1S/C21H24N4O3S/c26-20(22-12-14-25-13-10-16-5-1-2-6-17(16)15-25)9-11-23-21-18-7-3-4-8-19(18)29(27,28)24-21/h1-8H,9-15H2,(H,22,26)(H,23,24)
InChIKeyATVHWQZFFRWHMU-UHFFFAOYSA-N
XLogP1.29
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135958949) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCCN1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is ATVHWQZFFRWHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-20(22-12-14-25-13-10-16-5-1-2-6-17(16)15-25)9-11-23-21-18-7-3-4-8-19(18)29(27,28)24-21/h1-8H,9-15H2,(H,22,26)(H,23,24).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 412.52 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135958949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).