2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H16N4O4S — CID 66374350

IUPAC2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NC1CCC(=O)NC1)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H16N4O4S/c1-6(10-16-8(5-21-10)11(18)19)14-12(20)15-7-2-3-9(17)13-4-7/h5-7H,2-4H2,1H3,(H,13,17)(H,18,19)(H2,14,15,20)
InChIKeyMBDHOSIDOXPIBE-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.48
Rot. Bonds4

About 2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374350) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374350
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NC1CCC(=O)NC1)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H16N4O4S/c1-6(10-16-8(5-21-10)11(18)19)14-12(20)15-7-2-3-9(17)13-4-7/h5-7H,2-4H2,1H3,(H,13,17)(H,18,19)(H2,14,15,20)
InChIKeyMBDHOSIDOXPIBE-UHFFFAOYSA-N
XLogP0.48
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521
2-[1-[(4-methylcyclohexyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375442
2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372633
2-[1-[(1-methylpiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374686
2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106257771
2-[1-(2-bicyclo[2.2.1]heptanylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372819
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374308
2-[1-[(2-amino-2-cyclopropylpropanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379039
2-[1-[3-(cyclopropylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379233
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617
(2S)-3,3-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 63661261

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374350) is 2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NC1CCC(=O)NC1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MBDHOSIDOXPIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-6(10-16-8(5-21-10)11(18)19)14-12(20)15-7-2-3-9(17)13-4-7/h5-7H,2-4H2,1H3,(H,13,17)(H,18,19)(H2,14,15,20).
What are the key properties of 2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-oxopiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).