5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid

C19H21NO5S — CID 120695960

IUPAC5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCc2ccc(COC3CCOCC3)cc2)s1
InChIInChI=1S/C19H21NO5S/c21-18(16-5-6-17(26-16)19(22)23)20-11-13-1-3-14(4-2-13)12-25-15-7-9-24-10-8-15/h1-6,15H,7-12H2,(H,20,21)(H,22,23)
InChIKeyBLGKSSVHPGBJAZ-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.07
Rot. Bonds7

About 5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid

5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 120695960) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID120695960
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCc2ccc(COC3CCOCC3)cc2)s1
InChIInChI=1S/C19H21NO5S/c21-18(16-5-6-17(26-16)19(22)23)20-11-13-1-3-14(4-2-13)12-25-15-7-9-24-10-8-15/h1-6,15H,7-12H2,(H,20,21)(H,22,23)
InChIKeyBLGKSSVHPGBJAZ-UHFFFAOYSA-N
XLogP3.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120695954
4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid
CID 122032102
4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid
CID 119353331
3-hydroxy-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]pyridine-4-carboxamide
CID 126784533
2-[4-(oxan-4-yloxymethyl)phenyl]acetic acid
CID 105344934
1-(1-cyclobutylethyl)-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]urea
CID 84590236
(2S,4S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 120639837
2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122007538
4-fluoro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]benzamide
CID 56786732
4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
CID 119353332
4-phenylmethoxyoxane
CID 66554133
CID 168763654
CID 168763654

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid (CID 120695960) is 5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)NCc2ccc(COC3CCOCC3)cc2)s1.
What is the InChIKey of 5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is BLGKSSVHPGBJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c21-18(16-5-6-17(26-16)19(22)23)20-11-13-1-3-14(4-2-13)12-25-15-7-9-24-10-8-15/h1-6,15H,7-12H2,(H,20,21)(H,22,23).
What are the key properties of 5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid?
5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 120695960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).