2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide

C21H19N3O3S — CID 171389714

IUPAC2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CCO2)c1nc(C(=O)Nc2ccccc2)cs1
InChIInChI=1S/C21H19N3O3S/c1-13(22-19(25)15-7-8-18-14(11-15)9-10-27-18)21-24-17(12-28-21)20(26)23-16-5-3-2-4-6-16/h2-8,11-13H,9-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyHIIWOQPWXUQRDI-ZDUSSCGKSA-N
MW393.47 g/mol
LogP3.82
Rot. Bonds5

About 2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide

2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 171389714) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide
PubChem CID171389714
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CCO2)c1nc(C(=O)Nc2ccccc2)cs1
InChIInChI=1S/C21H19N3O3S/c1-13(22-19(25)15-7-8-18-14(11-15)9-10-27-18)21-24-17(12-28-21)20(26)23-16-5-3-2-4-6-16/h2-8,11-13H,9-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyHIIWOQPWXUQRDI-ZDUSSCGKSA-N
XLogP3.82
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide (CID 171389714) is 2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)CCO2)c1nc(C(=O)Nc2ccccc2)cs1.
What is the InChIKey of 2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is HIIWOQPWXUQRDI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13(22-19(25)15-7-8-18-14(11-15)9-10-27-18)21-24-17(12-28-21)20(26)23-16-5-3-2-4-6-16/h2-8,11-13H,9-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide?
2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2,3-dihydro-1-benzofuran-5-carbonylamino)ethyl]-N-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171389714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).