1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C23H26N2O4S — CID 3664904

IUPAC1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2nc3ccccc3s2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C23H26N2O4S/c1-3-29-18-11-10-15(13-19(18)28-2)21(25-12-6-7-16(14-25)23(26)27)22-24-17-8-4-5-9-20(17)30-22/h4-5,8-11,13,16,21H,3,6-7,12,14H2,1-2H3,(H,26,27)
InChIKeyUYBLCRFKGUBLCT-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.59
Rot. Bonds7

About 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3664904) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3664904
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2nc3ccccc3s2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C23H26N2O4S/c1-3-29-18-11-10-15(13-19(18)28-2)21(25-12-6-7-16(14-25)23(26)27)22-24-17-8-4-5-9-20(17)30-22/h4-5,8-11,13,16,21H,3,6-7,12,14H2,1-2H3,(H,26,27)
InChIKeyUYBLCRFKGUBLCT-UHFFFAOYSA-N
XLogP4.59
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5228885
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5092030
1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4236941
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4045952
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3664904) is 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1ccc(C(c2nc3ccccc3s2)N2CCCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is UYBLCRFKGUBLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-3-29-18-11-10-15(13-19(18)28-2)21(25-12-6-7-16(14-25)23(26)27)22-24-17-8-4-5-9-20(17)30-22/h4-5,8-11,13,16,21H,3,6-7,12,14H2,1-2H3,(H,26,27).
What are the key properties of 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 426.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3664904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).