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

C23H20N2O3S — CID 45167179

IUPACN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)c1occc1C)C2
InChIInChI=1S/C23H20N2O3S/c1-13-9-15-11-16(12-24-22(26)20-14(2)7-8-27-20)28-21(15)17(10-13)23-25-18-5-3-4-6-19(18)29-23/h3-10,16H,11-12H2,1-2H3,(H,24,26)
InChIKeyZEGPSLZXTAJZAC-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.91
Rot. Bonds4

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

N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide (PubChem CID 45167179) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide
PubChem CID45167179
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC NameN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)c1occc1C)C2
InChIInChI=1S/C23H20N2O3S/c1-13-9-15-11-16(12-24-22(26)20-14(2)7-8-27-20)28-21(15)17(10-13)23-25-18-5-3-4-6-19(18)29-23/h3-10,16H,11-12H2,1-2H3,(H,24,26)
InChIKeyZEGPSLZXTAJZAC-UHFFFAOYSA-N
XLogP4.91
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide (CID 45167179) is N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide is Cc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)c1occc1C)C2.
What is the InChIKey of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide?
The InChIKey is ZEGPSLZXTAJZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-13-9-15-11-16(12-24-22(26)20-14(2)7-8-27-20)28-21(15)17(10-13)23-25-18-5-3-4-6-19(18)29-23/h3-10,16H,11-12H2,1-2H3,(H,24,26).
What are the key properties of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide?
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 45167179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).