1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid

C23H24N4O4S3 — CID 90953463

IUPAC1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)N4CCC(C(=O)O)CC4)c3)cs2)c(SC)s1
InChIInChI=1S/C23H24N4O4S3/c1-32-23-16(10-18(34-23)20(24)25)21-26-17(12-33-21)14-3-2-4-15(9-14)31-11-19(28)27-7-5-13(6-8-27)22(29)30/h2-4,9-10,12-13H,5-8,11H2,1H3,(H3,24,25)(H,29,30)
InChIKeyUJTZTLOHEQAHHD-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.25
Rot. Bonds8

About 1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid

1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid (PubChem CID 90953463) has the molecular formula C23H24N4O4S3 and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid
PubChem CID90953463
Molecular FormulaC23H24N4O4S3
Molecular Weight516.67 g/mol
Exact Mass516.10
IUPAC Name1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)N4CCC(C(=O)O)CC4)c3)cs2)c(SC)s1
InChIInChI=1S/C23H24N4O4S3/c1-32-23-16(10-18(34-23)20(24)25)21-26-17(12-33-21)14-3-2-4-15(9-14)31-11-19(28)27-7-5-13(6-8-27)22(29)30/h2-4,9-10,12-13H,5-8,11H2,1H3,(H3,24,25)(H,29,30)
InChIKeyUJTZTLOHEQAHHD-UHFFFAOYSA-N
XLogP4.25
TPSA129.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.25
H-Bond Donors ≤ 53
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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Related Compounds

4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537383
5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70157374
N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide
CID 18537130
2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70133560
[1-[2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate
CID 70033553
5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18536922
5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
CID 70104779
2-[3-[2-(1-carbamimidoyl-2-methylsulfanylthiophen-1-ium-3-yl)-1,3-thiazol-4-yl]phenoxy]acetic acid
CID 172833565
4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride
CID 18537467
5-methylsulfanyl-4-(5-phenyl-2-pyridinyl)thiophene-2-carboximidamide
CID 18536929
2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 158161658
1-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 119166473

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid (CID 90953463) is 1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid is [H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)N4CCC(C(=O)O)CC4)c3)cs2)c(SC)s1.
What is the InChIKey of 1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid?
The InChIKey is UJTZTLOHEQAHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S3/c1-32-23-16(10-18(34-23)20(24)25)21-26-17(12-33-21)14-3-2-4-15(9-14)31-11-19(28)27-7-5-13(6-8-27)22(29)30/h2-4,9-10,12-13H,5-8,11H2,1H3,(H3,24,25)(H,29,30).
What are the key properties of 1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid?
1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid has a molecular weight of 516.67 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90953463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).