2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid

C10H16N2O2S — CID 80575582

IUPAC2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCNc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H16N2O2S/c1-2-3-4-5-11-10-12-8(7-15-10)6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyYRVOFFOZUJUWFH-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.37
Rot. Bonds7

About 2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid

2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 80575582) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID80575582
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCNc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H16N2O2S/c1-2-3-4-5-11-10-12-8(7-15-10)6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyYRVOFFOZUJUWFH-UHFFFAOYSA-N
XLogP2.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 16642038
ethyl 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate
CID 78907475
2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 173274566
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106044576
2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid
CID 80573782
2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576968
2-(pentylamino)-1,3-thiazole-4-carboxamide
CID 69456979
2-[2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575536
2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetic acid
CID 16777075
4-[(4-ethyl-1,3-thiazol-2-yl)amino]butan-1-ol
CID 106842633
methyl 2-[2-(2-butoxyethylamino)-1,3-thiazol-4-yl]acetate
CID 80575758
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid (CID 80575582) is 2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid is CCCCCNc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YRVOFFOZUJUWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-2-3-4-5-11-10-12-8(7-15-10)6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid?
2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 228.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80575582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).