N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide

C19H17N3O4S2 — CID 45188090

IUPACN-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2cnsn2)C3)cc1
InChIInChI=1S/C19H17N3O4S2/c1-28(24,25)15-7-5-12(6-8-15)16-4-2-3-13-9-14(26-18(13)16)10-20-19(23)17-11-21-27-22-17/h2-8,11,14H,9-10H2,1H3,(H,20,23)
InChIKeyYSIAOEGPLYIMMO-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.34
Rot. Bonds5

About N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide

N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 45188090) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
PubChem CID45188090
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC NameN-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2cnsn2)C3)cc1
InChIInChI=1S/C19H17N3O4S2/c1-28(24,25)15-7-5-12(6-8-15)16-4-2-3-13-9-14(26-18(13)16)10-20-19(23)17-11-21-27-22-17/h2-8,11,14H,9-10H2,1H3,(H,20,23)
InChIKeyYSIAOEGPLYIMMO-UHFFFAOYSA-N
XLogP2.34
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 42379330
2-cyclopropyl-N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26399304
N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42376938
4-methyl-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-oxazole-5-carboxamide
CID 45230085
1-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide
CID 45166516
5-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide
CID 45175739
[7-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
CID 69108404
N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 45189974
methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
CID 45234496
3,3-dimethyl-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 26359145
2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide
CID 45206858
1-methyl-N-[[(2S)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 42434784

Frequently Asked Questions

What is the IUPAC name of N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide (CID 45188090) is N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide is CS(=O)(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2cnsn2)C3)cc1.
What is the InChIKey of N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is YSIAOEGPLYIMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-28(24,25)15-7-5-12(6-8-15)16-4-2-3-13-9-14(26-18(13)16)10-20-19(23)17-11-21-27-22-17/h2-8,11,14H,9-10H2,1H3,(H,20,23).
What are the key properties of N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide?
N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 45188090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).