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

C19H23N5O4S — CID 10573992

IUPAC2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(N(CC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C19H23N5O4S/c20-18(21)13-3-1-12(2-4-13)15-11-29-19(22-15)24(10-17(27)28)14-5-7-23(8-6-14)9-16(25)26/h1-4,11,14H,5-10H2,(H3,20,21)(H,25,26)(H,27,28)
InChIKeyFSWRPLRMROMJJK-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.53
Rot. Bonds8

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

2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid (PubChem CID 10573992) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid
PubChem CID10573992
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(N(CC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C19H23N5O4S/c20-18(21)13-3-1-12(2-4-13)15-11-29-19(22-15)24(10-17(27)28)14-5-7-23(8-6-14)9-16(25)26/h1-4,11,14H,5-10H2,(H3,20,21)(H,25,26)(H,27,28)
InChIKeyFSWRPLRMROMJJK-UHFFFAOYSA-N
XLogP1.53
TPSA143.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-(carboxymethyl)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]-(carboxymethyl)amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid (CID 10573992) is 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2csc(N(CC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1.
What is the InChIKey of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid?
The InChIKey is FSWRPLRMROMJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c20-18(21)13-3-1-12(2-4-13)15-11-29-19(22-15)24(10-17(27)28)14-5-7-23(8-6-14)9-16(25)26/h1-4,11,14H,5-10H2,(H3,20,21)(H,25,26)(H,27,28).
What are the key properties of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid?
2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid has a molecular weight of 417.49 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-(carboxymethyl)amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 10573992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).