2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid

C17H19N3O3S — CID 56912530

IUPAC2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid
SMILESCNc1nc(C)c(C(=O)N2CCC(c3ccccc3C(=O)O)C2)s1
InChIInChI=1S/C17H19N3O3S/c1-10-14(24-17(18-2)19-10)15(21)20-8-7-11(9-20)12-5-3-4-6-13(12)16(22)23/h3-6,11H,7-9H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyLCWDEIVIXSWLEK-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.82
Rot. Bonds4

About 2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid

2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 56912530) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid
PubChem CID56912530
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid
SMILESCNc1nc(C)c(C(=O)N2CCC(c3ccccc3C(=O)O)C2)s1
InChIInChI=1S/C17H19N3O3S/c1-10-14(24-17(18-2)19-10)15(21)20-8-7-11(9-20)12-5-3-4-6-13(12)16(22)23/h3-6,11H,7-9H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyLCWDEIVIXSWLEK-UHFFFAOYSA-N
XLogP2.82
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-[3-(3-methylphenyl)piperidin-1-yl]methanone
CID 70762769
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 56738871
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 72844234
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 97150010
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 110386308
2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95716932
[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
CID 70711688
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]benzenesulfonamide
CID 16944349
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone
CID 70770639
4-benzyl-3-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-5-one
CID 56877240

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid (CID 56912530) is 2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid is CNc1nc(C)c(C(=O)N2CCC(c3ccccc3C(=O)O)C2)s1.
What is the InChIKey of 2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is LCWDEIVIXSWLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-14(24-17(18-2)19-10)15(21)20-8-7-11(9-20)12-5-3-4-6-13(12)16(22)23/h3-6,11H,7-9H2,1-2H3,(H,18,19)(H,22,23).
What are the key properties of 2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid?
2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56912530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).