N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide

C15H21N3OS — CID 972389

IUPACN-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1ccc2snnc2c1
InChIInChI=1S/C15H21N3OS/c1-14(2,3)9-15(4,5)16-13(19)10-6-7-12-11(8-10)17-18-20-12/h6-8H,9H2,1-5H3,(H,16,19)
InChIKeyRHFOUDVLAGRSEK-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.64
Rot. Bonds3

About N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide

N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide (PubChem CID 972389) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide
PubChem CID972389
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1ccc2snnc2c1
InChIInChI=1S/C15H21N3OS/c1-14(2,3)9-15(4,5)16-13(19)10-6-7-12-11(8-10)17-18-20-12/h6-8H,9H2,1-5H3,(H,16,19)
InChIKeyRHFOUDVLAGRSEK-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide (CID 972389) is N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide is CC(C)(C)CC(C)(C)NC(=O)c1ccc2snnc2c1.
What is the InChIKey of N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide?
The InChIKey is RHFOUDVLAGRSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-14(2,3)9-15(4,5)16-13(19)10-6-7-12-11(8-10)17-18-20-12/h6-8H,9H2,1-5H3,(H,16,19).
What are the key properties of N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide?
N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,4-trimethylpentan-2-yl)-1,2,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 972389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).