N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide

C19H25N3O3S — CID 51204816

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESCC(NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C1CC2CCC1C2
InChIInChI=1S/C19H25N3O3S/c1-12(16-10-13-7-8-14(16)9-13)20-18(23)11-22(2)19-15-5-3-4-6-17(15)26(24,25)21-19/h3-6,12-14,16H,7-11H2,1-2H3,(H,20,23)
InChIKeyPTWDUFMLOPZJMR-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.01
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (PubChem CID 51204816) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
PubChem CID51204816
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESCC(NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C1CC2CCC1C2
InChIInChI=1S/C19H25N3O3S/c1-12(16-10-13-7-8-14(16)9-13)20-18(23)11-22(2)19-15-5-3-4-6-17(15)26(24,25)21-19/h3-6,12-14,16H,7-11H2,1-2H3,(H,20,23)
InChIKeyPTWDUFMLOPZJMR-UHFFFAOYSA-N
XLogP2.01
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (CID 51204816) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is CC(NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The InChIKey is PTWDUFMLOPZJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12(16-10-13-7-8-14(16)9-13)20-18(23)11-22(2)19-15-5-3-4-6-17(15)26(24,25)21-19/h3-6,12-14,16H,7-11H2,1-2H3,(H,20,23).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide has a molecular weight of 375.49 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is sourced from PubChem (CID 51204816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).