N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide

C20H24N4O3S — CID 8938230

IUPACN-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESCN(C)C[C@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C20H24N4O3S/c1-23(2)13-17(15-9-5-4-6-10-15)21-19(25)14-24(3)20-16-11-7-8-12-18(16)28(26,27)22-20/h4-12,17H,13-14H2,1-3H3,(H,21,25)/t17-/m0/s1
InChIKeyZPRBDOXNPUEBQU-KRWDZBQOSA-N
MW400.50 g/mol
LogP1.49
Rot. Bonds6

About N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide

N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (PubChem CID 8938230) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
PubChem CID8938230
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESCN(C)C[C@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C20H24N4O3S/c1-23(2)13-17(15-9-5-4-6-10-15)21-19(25)14-24(3)20-16-11-7-8-12-18(16)28(26,27)22-20/h4-12,17H,13-14H2,1-3H3,(H,21,25)/t17-/m0/s1
InChIKeyZPRBDOXNPUEBQU-KRWDZBQOSA-N
XLogP1.49
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The IUPAC name of N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (CID 8938230) is N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The canonical SMILES for N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is CN(C)C[C@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The InChIKey is ZPRBDOXNPUEBQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-23(2)13-17(15-9-5-4-6-10-15)21-19(25)14-24(3)20-16-11-7-8-12-18(16)28(26,27)22-20/h4-12,17H,13-14H2,1-3H3,(H,21,25)/t17-/m0/s1.
What are the key properties of N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide has a molecular weight of 400.50 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is sourced from PubChem (CID 8938230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).