5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C11H12N2O4S — CID 107426756

IUPAC5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCN(Cc1cccs1)C(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C11H12N2O4S/c1-13(6-7-3-2-4-18-7)10(14)9-5-8(11(15)16)12-17-9/h2-4,9H,5-6H2,1H3,(H,15,16)
InChIKeyBUOCVVPMCZWUIR-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.94
Rot. Bonds4

About 5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426756) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426756
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCN(Cc1cccs1)C(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C11H12N2O4S/c1-13(6-7-3-2-4-18-7)10(14)9-5-8(11(15)16)12-17-9/h2-4,9H,5-6H2,1H3,(H,15,16)
InChIKeyBUOCVVPMCZWUIR-UHFFFAOYSA-N
XLogP0.94
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[methyl(2-pyridin-2-ylethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426726
2-[methyl(thiophen-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43396486
4-amino-N-methyl-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 54928756
N-methyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119267119
5-[(4-fluorophenyl)-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427065
(3S)-N-methyl-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896139
N-methyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119267121
1-[methyl(thiophen-2-ylmethyl)carbamoyl]piperidine-4-carboxylic acid
CID 43527825
N,2-dimethyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 79388890
5-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426978
N-methyl-N-(thiophen-2-ylmethyl)azepane-2-carboxamide
CID 64563589
N-methyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 110733634

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426756) is 5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CN(Cc1cccs1)C(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is BUOCVVPMCZWUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-13(6-7-3-2-4-18-7)10(14)9-5-8(11(15)16)12-17-9/h2-4,9H,5-6H2,1H3,(H,15,16).
What are the key properties of 5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(thiophen-2-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).