N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C20H20N2O3S — CID 126852777

IUPACN-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCC(O)c1ccc(-c2ccsc2)cc1)c1noc2c1CCCC2
InChIInChI=1S/C20H20N2O3S/c23-17(14-7-5-13(6-8-14)15-9-10-26-12-15)11-21-20(24)19-16-3-1-2-4-18(16)25-22-19/h5-10,12,17,23H,1-4,11H2,(H,21,24)
InChIKeyPTJPWTRZGAJYER-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.75
Rot. Bonds5

About N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 126852777) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID126852777
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCC(O)c1ccc(-c2ccsc2)cc1)c1noc2c1CCCC2
InChIInChI=1S/C20H20N2O3S/c23-17(14-7-5-13(6-8-14)15-9-10-26-12-15)11-21-20(24)19-16-3-1-2-4-18(16)25-22-19/h5-10,12,17,23H,1-4,11H2,(H,21,24)
InChIKeyPTJPWTRZGAJYER-UHFFFAOYSA-N
XLogP3.75
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 126852777) is N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NCC(O)c1ccc(-c2ccsc2)cc1)c1noc2c1CCCC2.
What is the InChIKey of N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is PTJPWTRZGAJYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-17(14-7-5-13(6-8-14)15-9-10-26-12-15)11-21-20(24)19-16-3-1-2-4-18(16)25-22-19/h5-10,12,17,23H,1-4,11H2,(H,21,24).
What are the key properties of N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-thiophen-3-ylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 126852777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).