1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid

C20H22N2O4S — CID 122079306

IUPAC1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Sc2ccc(NC(=O)N3CCC(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-26-16-4-8-18(9-5-16)27-17-6-2-15(3-7-17)21-20(25)22-12-10-14(11-13-22)19(23)24/h2-9,14H,10-13H2,1H3,(H,21,25)(H,23,24)
InChIKeyAPTXXSXNGUMCGF-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.17
Rot. Bonds5

About 1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid

1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122079306) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122079306
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Sc2ccc(NC(=O)N3CCC(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-26-16-4-8-18(9-5-16)27-17-6-2-15(3-7-17)21-20(25)22-12-10-14(11-13-22)19(23)24/h2-9,14H,10-13H2,1H3,(H,21,25)(H,23,24)
InChIKeyAPTXXSXNGUMCGF-UHFFFAOYSA-N
XLogP4.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-hydroxy-N-[4-(4-methoxyphenyl)sulfanylphenyl]pyrrolidine-1-carboxamide
CID 124567707
1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078037
4-N-cyclohexyl-1-N-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
CID 6486998
N-(4-iodophenyl)-4-(4-methoxybenzoyl)piperidine-1-carboxamide
CID 112824394
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
4-(methoxymethyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 121091713
4-N-[2-(4-methoxyanilino)-2-oxoethyl]-4-N-methyl-1-N-phenylpiperidine-1,4-dicarboxamide
CID 9438322
4-cyclopropyl-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 47455403
1-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122075150
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
N-(4-methoxyphenyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165118
N-(4-hydroxyphenyl)-4-(4-methoxyphenyl)piperidine-1-carboxamide
CID 71166547

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid (CID 122079306) is 1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid is COc1ccc(Sc2ccc(NC(=O)N3CCC(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is APTXXSXNGUMCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-26-16-4-8-18(9-5-16)27-17-6-2-15(3-7-17)21-20(25)22-12-10-14(11-13-22)19(23)24/h2-9,14H,10-13H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid?
1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122079306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).