N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide

C18H26N4O3S — CID 119589548

IUPACN-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESCN(CC(=O)NC(CN)C1CCCCC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H26N4O3S/c1-22(18-14-9-5-6-10-16(14)26(24,25)21-18)12-17(23)20-15(11-19)13-7-3-2-4-8-13/h5-6,9-10,13,15H,2-4,7-8,11-12,19H2,1H3,(H,20,23)
InChIKeyUKVOFOPCKGQMIY-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.09
Rot. Bonds5

About N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide

N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (PubChem CID 119589548) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
PubChem CID119589548
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC NameN-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESCN(CC(=O)NC(CN)C1CCCCC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H26N4O3S/c1-22(18-14-9-5-6-10-16(14)26(24,25)21-18)12-17(23)20-15(11-19)13-7-3-2-4-8-13/h5-6,9-10,13,15H,2-4,7-8,11-12,19H2,1H3,(H,20,23)
InChIKeyUKVOFOPCKGQMIY-UHFFFAOYSA-N
XLogP1.09
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (CID 119589548) is N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is CN(CC(=O)NC(CN)C1CCCCC1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The InChIKey is UKVOFOPCKGQMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-22(18-14-9-5-6-10-16(14)26(24,25)21-18)12-17(23)20-15(11-19)13-7-3-2-4-8-13/h5-6,9-10,13,15H,2-4,7-8,11-12,19H2,1H3,(H,20,23).
What are the key properties of N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide has a molecular weight of 378.50 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is sourced from PubChem (CID 119589548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).