1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid

C18H25N3O5S — CID 119236446

IUPAC1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C18H25N3O5S/c1-20(11-16(23)21-8-4-13(5-9-21)18(25)26)15(22)3-2-7-19-17(24)14-6-10-27-12-14/h6,10,12-13H,2-5,7-9,11H2,1H3,(H,19,24)(H,25,26)
InChIKeyAECLDTQCOCKNQQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.04
Rot. Bonds8

About 1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid

1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119236446) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
PubChem CID119236446
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C18H25N3O5S/c1-20(11-16(23)21-8-4-13(5-9-21)18(25)26)15(22)3-2-7-19-17(24)14-6-10-27-12-14/h6,10,12-13H,2-5,7-9,11H2,1H3,(H,19,24)(H,25,26)
InChIKeyAECLDTQCOCKNQQ-UHFFFAOYSA-N
XLogP1.04
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 35429839
(3S)-1-[4-(thiophene-3-carbonylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174270
N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 24516673
N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 36512324
N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 78802835
1-[3-(thiophene-3-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 43355929
N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 78803151
1-[2-[4-cyclopentylbutanoyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236283
1-[2-[[2-[(3-fluorobenzoyl)amino]acetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525585
1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236349
4-[4-(thiophene-3-carbonylamino)butanoyl]morpholine-2-carboxylic acid
CID 119240043
(2R)-1-[3-(thiophene-3-carbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 79035340

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid (CID 119236446) is 1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)CCCNC(=O)c1ccsc1.
What is the InChIKey of 1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is AECLDTQCOCKNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-20(11-16(23)21-8-4-13(5-9-21)18(25)26)15(22)3-2-7-19-17(24)14-6-10-27-12-14/h6,10,12-13H,2-5,7-9,11H2,1H3,(H,19,24)(H,25,26).
What are the key properties of 1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119236446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).