1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide

C22H31N3O2S — CID 55819489

IUPAC1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=O)c2c(-n3cccc3)sc(C)c2C)CC1
InChIInChI=1S/C22H31N3O2S/c1-4-5-6-11-23-20(26)18-9-14-24(15-10-18)21(27)19-16(2)17(3)28-22(19)25-12-7-8-13-25/h7-8,12-13,18H,4-6,9-11,14-15H2,1-3H3,(H,23,26)
InChIKeyATOYQOLBMBEQHL-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.31
Rot. Bonds7

About 1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide

1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide (PubChem CID 55819489) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide
PubChem CID55819489
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=O)c2c(-n3cccc3)sc(C)c2C)CC1
InChIInChI=1S/C22H31N3O2S/c1-4-5-6-11-23-20(26)18-9-14-24(15-10-18)21(27)19-16(2)17(3)28-22(19)25-12-7-8-13-25/h7-8,12-13,18H,4-6,9-11,14-15H2,1-3H3,(H,23,26)
InChIKeyATOYQOLBMBEQHL-UHFFFAOYSA-N
XLogP4.31
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminobenzoyl)-N-pentylpiperidine-4-carboxamide;hydrochloride
CID 119944482
N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide
CID 78865229
1-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-N-pentylpiperidine-4-carboxamide
CID 55837609
1-[4-(aminomethyl)benzoyl]-N-pentylpiperidine-4-carboxamide
CID 119287815
1-(4-methoxybenzoyl)-N-pentylpiperidine-4-carboxamide
CID 113005591
N-pentyl-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboxamide
CID 113005611
1-[5-(furan-2-carbonylamino)thiophene-2-carbonyl]-N-pentylpiperidine-4-carboxamide
CID 55718156
1-(2-anilinobenzoyl)-N-pentylpiperidine-4-carboxamide
CID 39938111
1-(cyclobutanecarbonyl)-N-pentylpiperidine-4-carboxamide
CID 113005621
1-(2,2-diphenylacetyl)-N-pentylpiperidine-4-carboxamide
CID 113005595
N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide
CID 20892763
1-(5-ethyl-1H-pyrazole-3-carbonyl)-N-pentylpiperidine-4-carboxamide
CID 78875827

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide (CID 55819489) is 1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(C(=O)c2c(-n3cccc3)sc(C)c2C)CC1.
What is the InChIKey of 1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide?
The InChIKey is ATOYQOLBMBEQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-4-5-6-11-23-20(26)18-9-14-24(15-10-18)21(27)19-16(2)17(3)28-22(19)25-12-7-8-13-25/h7-8,12-13,18H,4-6,9-11,14-15H2,1-3H3,(H,23,26).
What are the key properties of 1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide?
1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)-N-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 55819489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).