5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid

C16H22N2O4S — CID 119183250

IUPAC5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESCC(C)C(=O)NCC1CCCN(C(=O)c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C16H22N2O4S/c1-10(2)14(19)17-8-11-4-3-7-18(9-11)15(20)12-5-6-13(23-12)16(21)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyLFFZUMMWAREIDD-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.07
Rot. Bonds5

About 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid

5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 119183250) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID119183250
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESCC(C)C(=O)NCC1CCCN(C(=O)c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C16H22N2O4S/c1-10(2)14(19)17-8-11-4-3-7-18(9-11)15(20)12-5-6-13(23-12)16(21)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyLFFZUMMWAREIDD-UHFFFAOYSA-N
XLogP2.07
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119183261
N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95297629
(5-bromothiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206369
5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 120515700
N-[[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95320812
N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95295492
3-[(2-methylpropanoylamino)methyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 71840428
N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95315280
N-[[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 97011282
N-[[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 119761567
N-[[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 94821251
3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183245

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid (CID 119183250) is 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid is CC(C)C(=O)NCC1CCCN(C(=O)c2ccc(C(=O)O)s2)C1.
What is the InChIKey of 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is LFFZUMMWAREIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-10(2)14(19)17-8-11-4-3-7-18(9-11)15(20)12-5-6-13(23-12)16(21)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,19)(H,21,22).
What are the key properties of 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid?
5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119183250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).