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

C21H18N4O2S2 — CID 45167164

IUPACN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)c1snnc1C)C2
InChIInChI=1S/C21H18N4O2S2/c1-11-7-13-9-14(10-22-20(26)19-12(2)24-25-29-19)27-18(13)15(8-11)21-23-16-5-3-4-6-17(16)28-21/h3-8,14H,9-10H2,1-2H3,(H,22,26)
InChIKeyITIKFOVWNWMXLI-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.17
Rot. Bonds4

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

N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 45167164) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide
PubChem CID45167164
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)c1snnc1C)C2
InChIInChI=1S/C21H18N4O2S2/c1-11-7-13-9-14(10-22-20(26)19-12(2)24-25-29-19)27-18(13)15(8-11)21-23-16-5-3-4-6-17(16)28-21/h3-8,14H,9-10H2,1-2H3,(H,22,26)
InChIKeyITIKFOVWNWMXLI-UHFFFAOYSA-N
XLogP4.17
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 45186146
N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 42273851
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
CID 45214602
[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 118759021
(4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26348440
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45220704
4-methyl-N-[(5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentanamide
CID 45230098
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45029639
2-cyclopropyl-N-[[(2R)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26351632
N-[[(2S)-7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 42321882
N-[[(2S)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 42484035
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937

Frequently Asked Questions

What is the IUPAC name of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide (CID 45167164) is N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide is Cc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)c1snnc1C)C2.
What is the InChIKey of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is ITIKFOVWNWMXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-11-7-13-9-14(10-22-20(26)19-12(2)24-25-29-19)27-18(13)15(8-11)21-23-16-5-3-4-6-17(16)28-21/h3-8,14H,9-10H2,1-2H3,(H,22,26).
What are the key properties of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide?
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 422.54 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 45167164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).