2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H20N4O3S — CID 66374683

IUPAC2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCC1CCN(C)C1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H20N4O3S/c1-8(11-16-10(7-21-11)12(18)19)15-13(20)14-5-9-3-4-17(2)6-9/h7-9H,3-6H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyGLXMQQNAVSYRFC-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.15
Rot. Bonds5

About 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374683) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374683
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCC1CCN(C)C1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H20N4O3S/c1-8(11-16-10(7-21-11)12(18)19)15-13(20)14-5-9-3-4-17(2)6-9/h7-9H,3-6H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyGLXMQQNAVSYRFC-UHFFFAOYSA-N
XLogP1.15
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-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 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374683) is 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NCC1CCN(C)C1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GLXMQQNAVSYRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8(11-16-10(7-21-11)12(18)19)15-13(20)14-5-9-3-4-17(2)6-9/h7-9H,3-6H2,1-2H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.40 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).