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

C18H23N5O2S — CID 10690754

IUPAC3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(NC3CCN(CCC(=O)O)CC3)n2)cc1
InChIInChI=1S/C18H23N5O2S/c19-17(20)13-3-1-12(2-4-13)15-11-26-18(22-15)21-14-5-8-23(9-6-14)10-7-16(24)25/h1-4,11,14H,5-10H2,(H3,19,20)(H,21,22)(H,24,25)
InChIKeyNGFVZWHCEMEVGN-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.45
Rot. Bonds7

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

3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid (PubChem CID 10690754) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid
PubChem CID10690754
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(NC3CCN(CCC(=O)O)CC3)n2)cc1
InChIInChI=1S/C18H23N5O2S/c19-17(20)13-3-1-12(2-4-13)15-11-26-18(22-15)21-14-5-8-23(9-6-14)10-7-16(24)25/h1-4,11,14H,5-10H2,(H3,19,20)(H,21,22)(H,24,25)
InChIKeyNGFVZWHCEMEVGN-UHFFFAOYSA-N
XLogP2.45
TPSA115.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.45
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 3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid (CID 10690754) is 3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2csc(NC3CCN(CCC(=O)O)CC3)n2)cc1.
What is the InChIKey of 3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid?
The InChIKey is NGFVZWHCEMEVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c19-17(20)13-3-1-12(2-4-13)15-11-26-18(22-15)21-14-5-8-23(9-6-14)10-7-16(24)25/h1-4,11,14H,5-10H2,(H3,19,20)(H,21,22)(H,24,25).
What are the key properties of 3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid?
3-[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 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 10690754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).