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

C21H27N5O4S — CID 10551324

IUPAC4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(N(CCCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C21H27N5O4S/c22-20(23)15-5-3-14(4-6-15)17-13-31-21(24-17)26(9-1-2-18(27)28)16-7-10-25(11-8-16)12-19(29)30/h3-6,13,16H,1-2,7-12H2,(H3,22,23)(H,27,28)(H,29,30)
InChIKeyOQCZUOBRJHZFIL-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.31
Rot. Bonds10

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

4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid (PubChem CID 10551324) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid
PubChem CID10551324
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(N(CCCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C21H27N5O4S/c22-20(23)15-5-3-14(4-6-15)17-13-31-21(24-17)26(9-1-2-18(27)28)16-7-10-25(11-8-16)12-19(29)30/h3-6,13,16H,1-2,7-12H2,(H3,22,23)(H,27,28)(H,29,30)
InChIKeyOQCZUOBRJHZFIL-UHFFFAOYSA-N
XLogP2.31
TPSA143.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid (CID 10551324) is 4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid is [H]/N=C(\N)c1ccc(-c2csc(N(CCCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1.
What is the InChIKey of 4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid?
The InChIKey is OQCZUOBRJHZFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c22-20(23)15-5-3-14(4-6-15)17-13-31-21(24-17)26(9-1-2-18(27)28)16-7-10-25(11-8-16)12-19(29)30/h3-6,13,16H,1-2,7-12H2,(H3,22,23)(H,27,28)(H,29,30).
What are the key properties of 4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid?
4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid has a molecular weight of 445.55 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]-[1-(carboxymethyl)piperidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 10551324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).