N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C17H19N3O4S — CID 17400204

IUPACN-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1(C#N)CCCCC1
InChIInChI=1S/C17H19N3O4S/c1-19(17(12-18)9-5-2-6-10-17)15(21)11-20-16(22)13-7-3-4-8-14(13)25(20,23)24/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyLTNXUHNZAJEUOU-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.52
Rot. Bonds3

About N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 17400204) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID17400204
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1(C#N)CCCCC1
InChIInChI=1S/C17H19N3O4S/c1-19(17(12-18)9-5-2-6-10-17)15(21)11-20-16(22)13-7-3-4-8-14(13)25(20,23)24/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyLTNXUHNZAJEUOU-UHFFFAOYSA-N
XLogP1.52
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 17400204) is N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is LTNXUHNZAJEUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-19(17(12-18)9-5-2-6-10-17)15(21)11-20-16(22)13-7-3-4-8-14(13)25(20,23)24/h3-4,7-8H,2,5-6,9-11H2,1H3.
What are the key properties of N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 361.42 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 17400204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).