1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid

C22H19ClN4O5S — CID 68617469

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(C(=O)N3CCC(O)CC3)cccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C22H19ClN4O5S/c23-18-5-4-17(33-18)16-10-12(25-32-16)11-27-15-3-1-2-14(19(15)24-20(27)22(30)31)21(29)26-8-6-13(28)7-9-26/h1-5,10,13,28H,6-9,11H2,(H,30,31)
InChIKeyPLWBSTZRWSQDNU-UHFFFAOYSA-N
MW486.94 g/mol
LogP3.75
Rot. Bonds5

About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid (PubChem CID 68617469) has the molecular formula C22H19ClN4O5S and a molecular weight of 486.94 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid
PubChem CID68617469
Molecular FormulaC22H19ClN4O5S
Molecular Weight486.94 g/mol
Exact Mass486.08
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(C(=O)N3CCC(O)CC3)cccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C22H19ClN4O5S/c23-18-5-4-17(33-18)16-10-12(25-32-16)11-27-15-3-1-2-14(19(15)24-20(27)22(30)31)21(29)26-8-6-13(28)7-9-26/h1-5,10,13,28H,6-9,11H2,(H,30,31)
InChIKeyPLWBSTZRWSQDNU-UHFFFAOYSA-N
XLogP3.75
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid (CID 68617469) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid is O=C(O)c1nc2c(C(=O)N3CCC(O)CC3)cccc2n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid?
The InChIKey is PLWBSTZRWSQDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5S/c23-18-5-4-17(33-18)16-10-12(25-32-16)11-27-15-3-1-2-14(19(15)24-20(27)22(30)31)21(29)26-8-6-13(28)7-9-26/h1-5,10,13,28H,6-9,11H2,(H,30,31).
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid has a molecular weight of 486.94 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid is sourced from PubChem (CID 68617469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).