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

C18H23N5O2S — CID 10809369

IUPAC2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(NC3CCN(C(C)C(=O)O)CC3)n2)cc1
InChIInChI=1S/C18H23N5O2S/c1-11(17(24)25)23-8-6-14(7-9-23)21-18-22-15(10-26-18)12-2-4-13(5-3-12)16(19)20/h2-5,10-11,14H,6-9H2,1H3,(H3,19,20)(H,21,22)(H,24,25)
InChIKeyGKZGZOCUWIMUGH-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.44
Rot. Bonds6

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

2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid (PubChem CID 10809369) 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]amino]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid
PubChem CID10809369
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(NC3CCN(C(C)C(=O)O)CC3)n2)cc1
InChIInChI=1S/C18H23N5O2S/c1-11(17(24)25)23-8-6-14(7-9-23)21-18-22-15(10-26-18)12-2-4-13(5-3-12)16(19)20/h2-5,10-11,14H,6-9H2,1H3,(H3,19,20)(H,21,22)(H,24,25)
InChIKeyGKZGZOCUWIMUGH-UHFFFAOYSA-N
XLogP2.44
TPSA115.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid (CID 10809369) is 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2csc(NC3CCN(C(C)C(=O)O)CC3)n2)cc1.
What is the InChIKey of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid?
The InChIKey is GKZGZOCUWIMUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-11(17(24)25)23-8-6-14(7-9-23)21-18-22-15(10-26-18)12-2-4-13(5-3-12)16(19)20/h2-5,10-11,14H,6-9H2,1H3,(H3,19,20)(H,21,22)(H,24,25).
What are the key properties of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid?
2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid has a molecular weight of 373.48 g/mol, XLogP of 2.44, 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]propanoic acid is sourced from PubChem (CID 10809369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).