2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide

C18H25N3O3S — CID 32917313

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(N(C)C(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C18H25N3O3S/c1-13-8-10-14(11-9-13)21(3)17(22)12-20(2)18-15-6-4-5-7-16(15)25(23,24)19-18/h4-7,13-14H,8-12H2,1-3H3
InChIKeyADNPDNQCDWRWPV-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.10
Rot. Bonds3

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide (PubChem CID 32917313) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
PubChem CID32917313
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(N(C)C(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C18H25N3O3S/c1-13-8-10-14(11-9-13)21(3)17(22)12-20(2)18-15-6-4-5-7-16(15)25(23,24)19-18/h4-7,13-14H,8-12H2,1-3H3
InChIKeyADNPDNQCDWRWPV-UHFFFAOYSA-N
XLogP2.10
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119530404
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 119443268
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119552915
[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519753
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide
CID 120557109
N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride
CID 119582023
1-(4-aminopiperidin-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119373569
4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230358
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 31847554
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
CID 29196301
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
CID 119455932

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide (CID 32917313) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide is CC1CCC(N(C)C(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide?
The InChIKey is ADNPDNQCDWRWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-13-8-10-14(11-9-13)21(3)17(22)12-20(2)18-15-6-4-5-7-16(15)25(23,24)19-18/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide has a molecular weight of 363.48 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 32917313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).