5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid

C12H16N2O5S2 — CID 119182612

IUPAC5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(NC(=O)c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C12H16N2O5S2/c1-21(18,19)14-6-2-3-8(7-14)13-11(15)9-4-5-10(20-9)12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyXOZZAJBITOOBBB-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.60
Rot. Bonds4

About 5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid

5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 119182612) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid
PubChem CID119182612
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(NC(=O)c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C12H16N2O5S2/c1-21(18,19)14-6-2-3-8(7-14)13-11(15)9-4-5-10(20-9)12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyXOZZAJBITOOBBB-UHFFFAOYSA-N
XLogP0.60
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(1-methylsulfonylpiperidin-3-yl)thiophene-2-carboxamide
CID 47909931
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
5-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylcarbamoyl]thiophene-2-carboxylic acid
CID 129468254
N-(1-methylsulfonylpiperidin-3-yl)thiadiazole-4-carboxamide
CID 47403736
2,3-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910133
N-(1-methylsulfonylpiperidin-3-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 146124574
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
1-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-oxopyridine-3-carboxamide
CID 146086459
1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779137
2-[2-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119182608
5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47909698

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid (CID 119182612) is 5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid is CS(=O)(=O)N1CCCC(NC(=O)c2ccc(C(=O)O)s2)C1.
What is the InChIKey of 5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is XOZZAJBITOOBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-21(18,19)14-6-2-3-8(7-14)13-11(15)9-4-5-10(20-9)12(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid?
5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119182612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).