N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

C22H17N5O3S — CID 42510623

IUPACN-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1cc2ccccc2s1)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIInChI=1S/C22H17N5O3S/c28-22(24-11-19-9-15-3-1-2-4-21(15)31-19)20-10-18(30-26-20)12-29-17-7-5-16(6-8-17)27-14-23-13-25-27/h1-10,13-14H,11-12H2,(H,24,28)
InChIKeyAZEZYZLSCOGDID-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.98
Rot. Bonds7

About N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 42510623) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
PubChem CID42510623
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC NameN-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1cc2ccccc2s1)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIInChI=1S/C22H17N5O3S/c28-22(24-11-19-9-15-3-1-2-4-21(15)31-19)20-10-18(30-26-20)12-29-17-7-5-16(6-8-17)27-14-23-13-25-27/h1-10,13-14H,11-12H2,(H,24,28)
InChIKeyAZEZYZLSCOGDID-UHFFFAOYSA-N
XLogP3.98
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide (CID 42510623) is N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide is O=C(NCc1cc2ccccc2s1)c1cc(COc2ccc(-n3cncn3)cc2)on1.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is AZEZYZLSCOGDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c28-22(24-11-19-9-15-3-1-2-4-21(15)31-19)20-10-18(30-26-20)12-29-17-7-5-16(6-8-17)27-14-23-13-25-27/h1-10,13-14H,11-12H2,(H,24,28).
What are the key properties of N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 431.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42510623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).