N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide

C16H13N3O2S — CID 2738880

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)CCO2)c1ccc2nsnc2c1
InChIInChI=1S/C16H13N3O2S/c20-16(12-2-3-13-14(8-12)19-22-18-13)17-9-10-1-4-15-11(7-10)5-6-21-15/h1-4,7-8H,5-6,9H2,(H,17,20)
InChIKeyFLSBQHIEKWEAGM-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.56
Rot. Bonds3

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 2738880) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID2738880
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)CCO2)c1ccc2nsnc2c1
InChIInChI=1S/C16H13N3O2S/c20-16(12-2-3-13-14(8-12)19-22-18-13)17-9-10-1-4-15-11(7-10)5-6-21-15/h1-4,7-8H,5-6,9H2,(H,17,20)
InChIKeyFLSBQHIEKWEAGM-UHFFFAOYSA-N
XLogP2.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 44295105
N-(2-phenoxyethyl)-2H-benzotriazole-5-carboxamide
CID 16312999
1-Cyclopentyl-N-[(4-ethoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024660
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 72855560
2,1,3-Benzoselenadiazol-5-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 145992308
N-(2,1,3-Benzothiadiazol-5-ylmethyl)-N,2-dimethyl-1-benzofuran-5-carboxamide
CID 72918878
Benzo[c][1,2,5]thiadiazol-5-yl(3-(4-methoxyphenyl)pyrrolidin-1-yl)methanone
CID 45555405
N-((1-(furan-2-ylmethyl)piperidin-4-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 45559033
N-((1-(2-phenoxyacetyl)piperidin-4-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 49688530
N-(2-(3-methoxyphenyl)-2-morpholinoethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 49714728
N-(2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71782034
N-((4-hydroxychroman-4-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71788896

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 2738880) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide is O=C(NCc1ccc2c(c1)CCO2)c1ccc2nsnc2c1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is FLSBQHIEKWEAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-16(12-2-3-13-14(8-12)19-22-18-13)17-9-10-1-4-15-11(7-10)5-6-21-15/h1-4,7-8H,5-6,9H2,(H,17,20).
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 2738880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).