4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid

C12H18N2O2S — CID 116965689

IUPAC4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
SMILESCN1CCC(c2csc(CCCC(=O)O)n2)C1
InChIInChI=1S/C12H18N2O2S/c1-14-6-5-9(7-14)10-8-17-11(13-10)3-2-4-12(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyCXQLXHLIQGZXQI-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.97
Rot. Bonds5

About 4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid

4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid (PubChem CID 116965689) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
PubChem CID116965689
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
SMILESCN1CCC(c2csc(CCCC(=O)O)n2)C1
InChIInChI=1S/C12H18N2O2S/c1-14-6-5-9(7-14)10-8-17-11(13-10)3-2-4-12(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyCXQLXHLIQGZXQI-UHFFFAOYSA-N
XLogP1.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid
CID 116965792
3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
CID 116965771
[1-[[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methyl]cyclopropyl]methanol
CID 116969358
5-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pentan-2-amine
CID 116968277
[1-[[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methyl]cyclobutyl]methanol
CID 116969491
N-[[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 116965296
4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile
CID 116968995
2-methyl-2-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propan-1-ol
CID 116865503
3-[4-(1-methylpyrrolidin-2-yl)-1,3-thiazol-2-yl]propanoic acid
CID 115043814
3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid
CID 116966886
1-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propan-2-amine
CID 116964946
4-[4-(1-methylpiperidin-4-yl)phenyl]butanoic acid
CID 117408104

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid?
The IUPAC name of 4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid (CID 116965689) is 4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid is CN1CCC(c2csc(CCCC(=O)O)n2)C1.
What is the InChIKey of 4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is CXQLXHLIQGZXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14-6-5-9(7-14)10-8-17-11(13-10)3-2-4-12(15)16/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of 4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid?
4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 254.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 116965689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).