5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

C23H24N4O2S — CID 36954188

IUPAC5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(C)[C@@H](C)c3cc4ccccc4o3)s2)cc1
InChIInChI=1S/C23H24N4O2S/c1-4-16-9-11-18(12-10-16)24-22(28)23-26-25-21(30-23)14-27(3)15(2)20-13-17-7-5-6-8-19(17)29-20/h5-13,15H,4,14H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyGXQYTVZCUGMVTE-HNNXBMFYSA-N
MW420.54 g/mol
LogP5.29
Rot. Bonds7

About 5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 36954188) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID36954188
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN(C)[C@@H](C)c3cc4ccccc4o3)s2)cc1
InChIInChI=1S/C23H24N4O2S/c1-4-16-9-11-18(12-10-16)24-22(28)23-26-25-21(30-23)14-27(3)15(2)20-13-17-7-5-6-8-19(17)29-20/h5-13,15H,4,14H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyGXQYTVZCUGMVTE-HNNXBMFYSA-N
XLogP5.29
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 36954188) is 5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CN(C)[C@@H](C)c3cc4ccccc4o3)s2)cc1.
What is the InChIKey of 5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GXQYTVZCUGMVTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-4-16-9-11-18(12-10-16)24-22(28)23-26-25-21(30-23)14-27(3)15(2)20-13-17-7-5-6-8-19(17)29-20/h5-13,15H,4,14H2,1-3H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 36954188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).