1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H18N4O4S — CID 122094681

IUPAC1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1-c1nnc(NC(=O)N2CCC(C)(C(=O)O)C2)s1
InChIInChI=1S/C16H18N4O4S/c1-16(13(21)22)7-8-20(9-16)15(23)17-14-19-18-12(25-14)10-5-3-4-6-11(10)24-2/h3-6H,7-9H2,1-2H3,(H,21,22)(H,17,19,23)
InChIKeyXKMARUQCVRGMJS-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.54
Rot. Bonds4

About 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122094681) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122094681
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1-c1nnc(NC(=O)N2CCC(C)(C(=O)O)C2)s1
InChIInChI=1S/C16H18N4O4S/c1-16(13(21)22)7-8-20(9-16)15(23)17-14-19-18-12(25-14)10-5-3-4-6-11(10)24-2/h3-6H,7-9H2,1-2H3,(H,21,22)(H,17,19,23)
InChIKeyXKMARUQCVRGMJS-UHFFFAOYSA-N
XLogP2.54
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103218
1-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407
3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074778
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 977320
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076607
1-[(4-methoxy-2,5-dimethylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091702
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984
3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075136
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093547
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
(2R)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 7121115

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122094681) is 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is COc1ccccc1-c1nnc(NC(=O)N2CCC(C)(C(=O)O)C2)s1.
What is the InChIKey of 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XKMARUQCVRGMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-16(13(21)22)7-8-20(9-16)15(23)17-14-19-18-12(25-14)10-5-3-4-6-11(10)24-2/h3-6H,7-9H2,1-2H3,(H,21,22)(H,17,19,23).
What are the key properties of 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122094681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).