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

C20H25N5O4S — CID 10574717

IUPAC2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(NC3CCN(C(CC(=O)OC)C(=O)O)CC3)n2)cc1
InChIInChI=1S/C20H25N5O4S/c1-29-17(26)10-16(19(27)28)25-8-6-14(7-9-25)23-20-24-15(11-30-20)12-2-4-13(5-3-12)18(21)22/h2-5,11,14,16H,6-10H2,1H3,(H3,21,22)(H,23,24)(H,27,28)
InChIKeyOZAJBBZJZBUQOI-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.99
Rot. Bonds8

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

2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid (PubChem CID 10574717) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid
PubChem CID10574717
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2csc(NC3CCN(C(CC(=O)OC)C(=O)O)CC3)n2)cc1
InChIInChI=1S/C20H25N5O4S/c1-29-17(26)10-16(19(27)28)25-8-6-14(7-9-25)23-20-24-15(11-30-20)12-2-4-13(5-3-12)18(21)22/h2-5,11,14,16H,6-10H2,1H3,(H3,21,22)(H,23,24)(H,27,28)
InChIKeyOZAJBBZJZBUQOI-UHFFFAOYSA-N
XLogP1.99
TPSA141.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid (CID 10574717) is 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(-c2csc(NC3CCN(C(CC(=O)OC)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]-4-methoxy-4-oxobutanoic acid?
The InChIKey is OZAJBBZJZBUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-29-17(26)10-16(19(27)28)25-8-6-14(7-9-25)23-20-24-15(11-30-20)12-2-4-13(5-3-12)18(21)22/h2-5,11,14,16H,6-10H2,1H3,(H3,21,22)(H,23,24)(H,27,28).
What are the key properties of 2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid?
2-[4-[[4-(4-carbamimidoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 431.52 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 10574717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).