N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide

C18H17N3O2S — CID 90635760

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)c1ccc2nsnc2c1
InChIInChI=1S/C18H17N3O2S/c1-21(10-15-8-12-4-2-3-5-14(12)11-23-15)18(22)13-6-7-16-17(9-13)20-24-19-16/h2-7,9,15H,8,10-11H2,1H3
InChIKeyCQVUKCSSUYXXEQ-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.90
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 90635760) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID90635760
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)c1ccc2nsnc2c1
InChIInChI=1S/C18H17N3O2S/c1-21(10-15-8-12-4-2-3-5-14(12)11-23-15)18(22)13-6-7-16-17(9-13)20-24-19-16/h2-7,9,15H,8,10-11H2,1H3
InChIKeyCQVUKCSSUYXXEQ-UHFFFAOYSA-N
XLogP2.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide (CID 90635760) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide is CN(CC1Cc2ccccc2CO1)C(=O)c1ccc2nsnc2c1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is CQVUKCSSUYXXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-21(10-15-8-12-4-2-3-5-14(12)11-23-15)18(22)13-6-7-16-17(9-13)20-24-19-16/h2-7,9,15H,8,10-11H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 90635760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).