4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid

C17H19N3O3S — CID 77096850

IUPAC4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
SMILESCc1cccc(SC2CCN(C(=O)c3nc[nH]c3C(=O)O)CC2)c1
InChIInChI=1S/C17H19N3O3S/c1-11-3-2-4-13(9-11)24-12-5-7-20(8-6-12)16(21)14-15(17(22)23)19-10-18-14/h2-4,9-10,12H,5-8H2,1H3,(H,18,19)(H,22,23)
InChIKeyBUEDZFFPCFSVAD-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.81
Rot. Bonds4

About 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid

4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid (PubChem CID 77096850) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
PubChem CID77096850
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
SMILESCc1cccc(SC2CCN(C(=O)c3nc[nH]c3C(=O)O)CC2)c1
InChIInChI=1S/C17H19N3O3S/c1-11-3-2-4-13(9-11)24-12-5-7-20(8-6-12)16(21)14-15(17(22)23)19-10-18-14/h2-4,9-10,12H,5-8H2,1H3,(H,18,19)(H,22,23)
InChIKeyBUEDZFFPCFSVAD-UHFFFAOYSA-N
XLogP2.81
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-indazol-3-yl-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 70771975
(3-fluoroimidazo[1,2-a]pyridin-2-yl)-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 72904763
[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 70776396
2-methyl-6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]pyran-4-one
CID 118788868
6-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 74244352
1-methyl-4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]imidazolidin-2-one
CID 70716112
1-methyl-4-(3-methylphenyl)sulfanylpiperidine
CID 142206872
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(3-methylphenyl)sulfanylpiperidine-1-carboxamide
CID 119063341
1-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 118787851
4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
CID 112624735
4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 70745652
4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid
CID 107214962

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid (CID 77096850) is 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid is Cc1cccc(SC2CCN(C(=O)c3nc[nH]c3C(=O)O)CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is BUEDZFFPCFSVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-3-2-4-13(9-11)24-12-5-7-20(8-6-12)16(21)14-15(17(22)23)19-10-18-14/h2-4,9-10,12H,5-8H2,1H3,(H,18,19)(H,22,23).
What are the key properties of 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid?
4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 77096850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).