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

C24H27N5O2S — CID 10671221

IUPAC2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(N(Cc3ccccc3)C3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C24H27N5O2S/c25-23(26)19-8-6-18(7-9-19)21-16-32-24(27-21)29(14-17-4-2-1-3-5-17)20-10-12-28(13-11-20)15-22(30)31/h1-9,16,20H,10-15H2,(H3,25,26)(H,30,31)
InChIKeyWCTQMYKQMWXKOY-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.65
Rot. Bonds8

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

2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 10671221) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid
PubChem CID10671221
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(N(Cc3ccccc3)C3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C24H27N5O2S/c25-23(26)19-8-6-18(7-9-19)21-16-32-24(27-21)29(14-17-4-2-1-3-5-17)20-10-12-28(13-11-20)15-22(30)31/h1-9,16,20H,10-15H2,(H3,25,26)(H,30,31)
InChIKeyWCTQMYKQMWXKOY-UHFFFAOYSA-N
XLogP3.65
TPSA106.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.65
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-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid (CID 10671221) is 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2csc(N(Cc3ccccc3)C3CCN(CC(=O)O)CC3)n2)cc1.
What is the InChIKey of 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?
The InChIKey is WCTQMYKQMWXKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c25-23(26)19-8-6-18(7-9-19)21-16-32-24(27-21)29(14-17-4-2-1-3-5-17)20-10-12-28(13-11-20)15-22(30)31/h1-9,16,20H,10-15H2,(H3,25,26)(H,30,31).
What are the key properties of 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid?
2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 449.58 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl-[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 10671221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).