2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide

C16H16N4O4S2 — CID 53277127

IUPAC2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
SMILESO=C(Nc1nncs1)c1ccc2c(c1)S(=O)(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C16H16N4O4S2/c21-14(18-16-19-17-9-25-16)10-6-7-12-13(8-10)26(23,24)20(15(12)22)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,18,19,21)
InChIKeyQMXUHCXDIQJPKS-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.27
Rot. Bonds3

About 2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide

2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide (PubChem CID 53277127) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
PubChem CID53277127
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Name2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
SMILESO=C(Nc1nncs1)c1ccc2c(c1)S(=O)(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C16H16N4O4S2/c21-14(18-16-19-17-9-25-16)10-6-7-12-13(8-10)26(23,24)20(15(12)22)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,18,19,21)
InChIKeyQMXUHCXDIQJPKS-UHFFFAOYSA-N
XLogP2.27
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide (CID 53277127) is 2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide is O=C(Nc1nncs1)c1ccc2c(c1)S(=O)(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide?
The InChIKey is QMXUHCXDIQJPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c21-14(18-16-19-17-9-25-16)10-6-7-12-13(8-10)26(23,24)20(15(12)22)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,18,19,21).
What are the key properties of 2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide?
2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 53277127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).