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

C16H22N2O4S — CID 119183261

IUPAC5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESCCCC(=O)NCC1CCCN(C(=O)c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C16H22N2O4S/c1-2-4-14(19)17-9-11-5-3-8-18(10-11)15(20)12-6-7-13(23-12)16(21)22/h6-7,11H,2-5,8-10H2,1H3,(H,17,19)(H,21,22)
InChIKeyZOXUFCAIEFEYBL-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.21
Rot. Bonds6

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

5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 119183261) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID119183261
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESCCCC(=O)NCC1CCCN(C(=O)c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C16H22N2O4S/c1-2-4-14(19)17-9-11-5-3-8-18(10-11)15(20)12-6-7-13(23-12)16(21)22/h6-7,11H,2-5,8-10H2,1H3,(H,17,19)(H,21,22)
InChIKeyZOXUFCAIEFEYBL-UHFFFAOYSA-N
XLogP2.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]methyl]butanamide
CID 52513790
5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119183250
N-[[(3R)-1-(4-ethylbenzoyl)piperidin-3-yl]methyl]butanamide
CID 95294529
N-[[(3R)-1-(2-methylbenzoyl)piperidin-3-yl]methyl]butanamide
CID 95304598
N-[[(3R)-1-(4-methoxybenzoyl)piperidin-3-yl]methyl]butanamide
CID 95295388
N-[[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]methyl]butanamide;hydrochloride
CID 119310763
N-[[(3R)-1-[(2R)-2-phenylbutanoyl]piperidin-3-yl]methyl]butanamide
CID 95158748
N-[[(3S)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]methyl]butanamide
CID 95294159
N-[[1-(3-aminobenzoyl)piperidin-3-yl]methyl]butanamide;hydrochloride
CID 119761652
N-[[(3S)-1-[6-(cyclopropylamino)pyridine-3-carbonyl]piperidin-3-yl]methyl]butanamide
CID 95292303
N-[[1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]butanamide
CID 71934329
N-[[(3S)-1-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-3-yl]methyl]butanamide
CID 97312968

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid (CID 119183261) is 5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid is CCCC(=O)NCC1CCCN(C(=O)c2ccc(C(=O)O)s2)C1.
What is the InChIKey of 5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is ZOXUFCAIEFEYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-2-4-14(19)17-9-11-5-3-8-18(10-11)15(20)12-6-7-13(23-12)16(21)22/h6-7,11H,2-5,8-10H2,1H3,(H,17,19)(H,21,22).
What are the key properties of 5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid?
5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119183261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).