1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid

C13H15N3O3S — CID 79325341

IUPAC1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCc1nc(CN(C)C(=O)Cn2cccc2C(=O)O)cs1
InChIInChI=1S/C13H15N3O3S/c1-9-14-10(8-20-9)6-15(2)12(17)7-16-5-3-4-11(16)13(18)19/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyITVVDUNYTIAXMJ-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.61
Rot. Bonds5

About 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325341) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325341
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCc1nc(CN(C)C(=O)Cn2cccc2C(=O)O)cs1
InChIInChI=1S/C13H15N3O3S/c1-9-14-10(8-20-9)6-15(2)12(17)7-16-5-3-4-11(16)13(18)19/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyITVVDUNYTIAXMJ-UHFFFAOYSA-N
XLogP1.61
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
CID 106041465
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid
CID 102822761
2-(2-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 110718185
2-[(4S)-4-benzyl-2-oxopyrrolidin-1-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 97285978
2-(diethylamino)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 86855478
1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323921
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 86856304
2-(4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 110718196
2-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47442970
4-(dimethylamino)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47451144
4-(4-hydroxypiperidin-1-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 111520388
2-(3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 110718186

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325341) is 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid is Cc1nc(CN(C)C(=O)Cn2cccc2C(=O)O)cs1.
What is the InChIKey of 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is ITVVDUNYTIAXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9-14-10(8-20-9)6-15(2)12(17)7-16-5-3-4-11(16)13(18)19/h3-5,8H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 293.35 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).