3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid

C14H21N3O3S — CID 106980929

IUPAC3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C2(C(C)C)CCNC2)c1C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-8(2)14(5-6-15-7-14)13(20)17(4)11-10(12(18)19)9(3)16-21-11/h8,15H,5-7H2,1-4H3,(H,18,19)
InChIKeyGIGVVKQVCBTFEB-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.75
Rot. Bonds4

About 3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 106980929) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID106980929
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C2(C(C)C)CCNC2)c1C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-8(2)14(5-6-15-7-14)13(20)17(4)11-10(12(18)19)9(3)16-21-11/h8,15H,5-7H2,1-4H3,(H,18,19)
InChIKeyGIGVVKQVCBTFEB-UHFFFAOYSA-N
XLogP1.75
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid (CID 106980929) is 3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C2(C(C)C)CCNC2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is GIGVVKQVCBTFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-8(2)14(5-6-15-7-14)13(20)17(4)11-10(12(18)19)9(3)16-21-11/h8,15H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 106980929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).