3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid

C15H25N3O2S — CID 103485952

IUPAC3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC1CCCCN1CCCNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C15H25N3O2S/c1-12-5-2-3-9-18(12)10-4-8-16-15-17-13(11-21-15)6-7-14(19)20/h11-12H,2-10H2,1H3,(H,16,17)(H,19,20)
InChIKeyGNSQRUILNDPVST-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.84
Rot. Bonds8

About 3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103485952) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103485952
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC1CCCCN1CCCNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C15H25N3O2S/c1-12-5-2-3-9-18(12)10-4-8-16-15-17-13(11-21-15)6-7-14(19)20/h11-12H,2-10H2,1H3,(H,16,17)(H,19,20)
InChIKeyGNSQRUILNDPVST-UHFFFAOYSA-N
XLogP2.84
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazol-2-amine
CID 62962810
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106331954
3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487674
3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103485991
4-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 61183703
N-[3-(2-methylpiperidin-1-yl)propyl]-1,2,4-thiadiazol-5-amine
CID 65271137
2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-4-carboxylic acid
CID 107553233
2-amino-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 62794675
2-acetamido-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 53499370
3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486023
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid (CID 103485952) is 3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid is CC1CCCCN1CCCNc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is GNSQRUILNDPVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-12-5-2-3-9-18(12)10-4-8-16-15-17-13(11-21-15)6-7-14(19)20/h11-12H,2-10H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 311.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103485952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).