1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid

C14H20N2O4S — CID 43170442

IUPAC1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid
SMILESCC12CCC(=O)N1C(C(=O)N1CCC(C(=O)O)CC1)CS2
InChIInChI=1S/C14H20N2O4S/c1-14-5-2-11(17)16(14)10(8-21-14)12(18)15-6-3-9(4-7-15)13(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyDAVAFXJORWCPRS-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.76
Rot. Bonds2

About 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid

1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid (PubChem CID 43170442) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid
PubChem CID43170442
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid
SMILESCC12CCC(=O)N1C(C(=O)N1CCC(C(=O)O)CC1)CS2
InChIInChI=1S/C14H20N2O4S/c1-14-5-2-11(17)16(14)10(8-21-14)12(18)15-6-3-9(4-7-15)13(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyDAVAFXJORWCPRS-UHFFFAOYSA-N
XLogP0.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid (CID 43170442) is 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid is CC12CCC(=O)N1C(C(=O)N1CCC(C(=O)O)CC1)CS2.
What is the InChIKey of 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is DAVAFXJORWCPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14-5-2-11(17)16(14)10(8-21-14)12(18)15-6-3-9(4-7-15)13(19)20/h9-10H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid?
1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 43170442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).