1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid

C21H20N4O4S — CID 155681206

IUPAC1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N4CCC(C(=O)O)CC4)sc3c2)cc1
InChIInChI=1S/C21H20N4O4S/c22-18(23)12-1-4-15(5-2-12)29-20(28)14-3-6-16-17(11-14)30-21(24-16)25-9-7-13(8-10-25)19(26)27/h1-6,11,13H,7-10H2,(H3,22,23)(H,26,27)
InChIKeyKEPRJUGYSFELJA-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.10
Rot. Bonds5

About 1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid

1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 155681206) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID155681206
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N4CCC(C(=O)O)CC4)sc3c2)cc1
InChIInChI=1S/C21H20N4O4S/c22-18(23)12-1-4-15(5-2-12)29-20(28)14-3-6-16-17(11-14)30-21(24-16)25-9-7-13(8-10-25)19(26)27/h1-6,11,13H,7-10H2,(H3,22,23)(H,26,27)
InChIKeyKEPRJUGYSFELJA-UHFFFAOYSA-N
XLogP3.10
TPSA129.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
CID 16873922
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 68654949
(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 153407312
1-(6-amino-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 63231156
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
N-methoxy-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611632
(2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 153407327
(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 155681211

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid (CID 155681206) is 1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N4CCC(C(=O)O)CC4)sc3c2)cc1.
What is the InChIKey of 1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is KEPRJUGYSFELJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c22-18(23)12-1-4-15(5-2-12)29-20(28)14-3-6-16-17(11-14)30-21(24-16)25-9-7-13(8-10-25)19(26)27/h1-6,11,13H,7-10H2,(H3,22,23)(H,26,27).
What are the key properties of 1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid?
1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155681206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).