2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

C13H21N3O4S — CID 64670251

IUPAC2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NC1CCC(=O)N(C)C1
InChIInChI=1S/C13H21N3O4S/c1-3-11-16(9(7-21-11)12(18)19)13(20)14-8-4-5-10(17)15(2)6-8/h8-9,11H,3-7H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyYXHXYPIZXVVURV-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.55
Rot. Bonds3

About 2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 64670251) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID64670251
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NC1CCC(=O)N(C)C1
InChIInChI=1S/C13H21N3O4S/c1-3-11-16(9(7-21-11)12(18)19)13(20)14-8-4-5-10(17)15(2)6-8/h8-9,11H,3-7H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyYXHXYPIZXVVURV-UHFFFAOYSA-N
XLogP0.55
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3s,6s,9r)-2-Oxo-3-amino-7-thia-1-aza-bicyclo [4,3,0]nonane-9-carboxylic
CID 57076077
6-Amino-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 53438783
Met-Pro-Gly
CID 11335688
Ala-Pro-Met
CID 57148303
Gly-Pro-Met
CID 67746222
Met-Pro-Ala
CID 138319093
Gln-Pro-Met
CID 145455190
Met-Pro-Cys
CID 145457043
Met-Pro-Met
CID 145457048
Pro-Ala-Met
CID 145457376
Pro-Gly-Met
CID 145457473
Pro-Met-Ala
CID 145457529

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 64670251) is 2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)NC1CCC(=O)N(C)C1.
What is the InChIKey of 2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YXHXYPIZXVVURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-11-16(9(7-21-11)12(18)19)13(20)14-8-4-5-10(17)15(2)6-8/h8-9,11H,3-7H2,1-2H3,(H,14,20)(H,18,19).
What are the key properties of 2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 64670251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).