4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid

C12H18N4O5S — CID 77078744

IUPAC4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(CNC(=O)c2nc[nH]c2C(=O)O)C1
InChIInChI=1S/C12H18N4O5S/c1-22(20,21)16-4-2-3-8(6-16)5-13-11(17)9-10(12(18)19)15-7-14-9/h7-8H,2-6H2,1H3,(H,13,17)(H,14,15)(H,18,19)
InChIKeyUXMDFIRBGLKLSF-UHFFFAOYSA-N
MW330.37 g/mol
LogP-0.49
Rot. Bonds5

About 4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid

4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 77078744) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID77078744
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Name4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(CNC(=O)c2nc[nH]c2C(=O)O)C1
InChIInChI=1S/C12H18N4O5S/c1-22(20,21)16-4-2-3-8(6-16)5-13-11(17)9-10(12(18)19)15-7-14-9/h7-8H,2-6H2,1H3,(H,13,17)(H,14,15)(H,18,19)
InChIKeyUXMDFIRBGLKLSF-UHFFFAOYSA-N
XLogP-0.49
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
CID 107295054
6-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-4-oxopyran-2-carboxamide
CID 125160476
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-pyridin-4-ylbenzamide
CID 118787590
7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide
CID 99932580
5-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylcarbamoyl]thiophene-2-carboxylic acid
CID 129468254
1-(2-hydroxyethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzimidazole-5-carboxamide
CID 74235390
N-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
CID 125157866
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine
CID 79612346
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 79609766
(2S)-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 83194002
5-N-(cyclohexylmethyl)-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide
CID 46264337
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 46983824

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid (CID 77078744) is 4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid is CS(=O)(=O)N1CCCC(CNC(=O)c2nc[nH]c2C(=O)O)C1.
What is the InChIKey of 4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is UXMDFIRBGLKLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-22(20,21)16-4-2-3-8(6-16)5-13-11(17)9-10(12(18)19)15-7-14-9/h7-8H,2-6H2,1H3,(H,13,17)(H,14,15)(H,18,19).
What are the key properties of 4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid?
4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 77078744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).