3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid

C18H23N3O2S — CID 95827377

IUPAC3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc([C@@H]2CCCN2Cc2scnc2C)n1
InChIInChI=1S/C18H23N3O2S/c1-12-8-14(5-6-18(22)23)9-15(20-12)16-4-3-7-21(16)10-17-13(2)19-11-24-17/h8-9,11,16H,3-7,10H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyOAOBALVIJCLZQL-INIZCTEOSA-N
MW345.47 g/mol
LogP3.51
Rot. Bonds6

About 3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid

3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid (PubChem CID 95827377) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid
PubChem CID95827377
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc([C@@H]2CCCN2Cc2scnc2C)n1
InChIInChI=1S/C18H23N3O2S/c1-12-8-14(5-6-18(22)23)9-15(20-12)16-4-3-7-21(16)10-17-13(2)19-11-24-17/h8-9,11,16H,3-7,10H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyOAOBALVIJCLZQL-INIZCTEOSA-N
XLogP3.51
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(1-acetylpyrrolidin-2-yl)-6-methyl-4-pyridinyl]propanoic acid
CID 66510103
3-[2-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-methyl-4-pyridinyl]propanoic acid
CID 110090173
3-[6-(1-benzylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
CID 132764003
2-[3-[2-methyl-6-[(2R)-1-methylpyrrolidin-2-yl]-4-pyridinyl]propanoylamino]acetic acid
CID 95827134
N-methyl-3-[2-methyl-6-[1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanamide
CID 110255752
4-methyl-5-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 136543289
1-[(3S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 95714959
3-[6-methyl-2-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 125025999
N-(5-methyl-2-pyridinyl)-4-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-amine
CID 124973071
5-benzyl-2-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-oxazole
CID 125026769
6-methyl-5-[[(2S)-2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 97159618
3-[6-methyl-2-[(2R)-1-methylpyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 95823594

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid (CID 95827377) is 3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid is Cc1cc(CCC(=O)O)cc([C@@H]2CCCN2Cc2scnc2C)n1.
What is the InChIKey of 3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid?
The InChIKey is OAOBALVIJCLZQL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-8-14(5-6-18(22)23)9-15(20-12)16-4-3-7-21(16)10-17-13(2)19-11-24-17/h8-9,11,16H,3-7,10H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid?
3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid has a molecular weight of 345.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-[(2S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 95827377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).