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

C18H23N5O2S — CID 10595524

IUPAC2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(N(C)C3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C18H23N5O2S/c1-22(14-6-8-23(9-7-14)10-16(24)25)18-21-15(11-26-18)12-2-4-13(5-3-12)17(19)20/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,24,25)
InChIKeyJGPZBOIJLFDACY-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.08
Rot. Bonds6

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

2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid (PubChem CID 10595524) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid
PubChem CID10595524
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(N(C)C3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C18H23N5O2S/c1-22(14-6-8-23(9-7-14)10-16(24)25)18-21-15(11-26-18)12-2-4-13(5-3-12)17(19)20/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,24,25)
InChIKeyJGPZBOIJLFDACY-UHFFFAOYSA-N
XLogP2.08
TPSA106.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid (CID 10595524) is 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2csc(N(C)C3CCN(CC(=O)O)CC3)n2)cc1.
What is the InChIKey of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid?
The InChIKey is JGPZBOIJLFDACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-22(14-6-8-23(9-7-14)10-16(24)25)18-21-15(11-26-18)12-2-4-13(5-3-12)17(19)20/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,24,25).
What are the key properties of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid?
2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetic acid has a molecular weight of 373.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 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]-methylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 10595524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).