2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid

C17H21N5O2S — CID 11792811

IUPAC2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C17H21N5O2S/c18-16(19)12-3-1-11(2-4-12)14-10-25-17(21-14)20-13-5-7-22(8-6-13)9-15(23)24/h1-4,10,13H,5-9H2,(H3,18,19)(H,20,21)(H,23,24)
InChIKeyLNLRVIIANTYUMB-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.06
Rot. Bonds6

About 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid

2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 11792811) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid
PubChem CID11792811
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C17H21N5O2S/c18-16(19)12-3-1-11(2-4-12)14-10-25-17(21-14)20-13-5-7-22(8-6-13)9-15(23)24/h1-4,10,13H,5-9H2,(H3,18,19)(H,20,21)(H,23,24)
InChIKeyLNLRVIIANTYUMB-UHFFFAOYSA-N
XLogP2.06
TPSA115.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid (CID 11792811) is 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1.
What is the InChIKey of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?
The InChIKey is LNLRVIIANTYUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c18-16(19)12-3-1-11(2-4-12)14-10-25-17(21-14)20-13-5-7-22(8-6-13)9-15(23)24/h1-4,10,13H,5-9H2,(H3,18,19)(H,20,21)(H,23,24).
What are the key properties of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?
2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 359.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 11792811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).