N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide

C21H26FN3O2S — CID 86965265

IUPACN-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)CCCNC(=O)c3ccsc3)C2)c1
InChIInChI=1S/C21H26FN3O2S/c1-15-6-7-18(22)19(12-15)25-10-3-4-17(13-25)24-20(26)5-2-9-23-21(27)16-8-11-28-14-16/h6-8,11-12,14,17H,2-5,9-10,13H2,1H3,(H,23,27)(H,24,26)
InChIKeyOKUKDISACHIEBH-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.49
Rot. Bonds7

About N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 86965265) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID86965265
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC NameN-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)CCCNC(=O)c3ccsc3)C2)c1
InChIInChI=1S/C21H26FN3O2S/c1-15-6-7-18(22)19(12-15)25-10-3-4-17(13-25)24-20(26)5-2-9-23-21(27)16-8-11-28-14-16/h6-8,11-12,14,17H,2-5,9-10,13H2,1H3,(H,23,27)(H,24,26)
InChIKeyOKUKDISACHIEBH-UHFFFAOYSA-N
XLogP3.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(thiophene-3-carbonylamino)piperidine-1-carboxamide
CID 86967421
N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 47909584
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-oxo-4-phenylbutanamide
CID 86966256
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide
CID 86965296
2,5-difluoro-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]benzamide
CID 86965224
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 86965219
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methoxythiophene-2-carboxamide
CID 86965351
N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 55889409
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-hydroxy-5-(propanoylamino)benzamide
CID 86967206
N-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-pyrazol-1-ylacetamide
CID 95629388
N-[4-[(1-benzylpyrrolidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 18156372

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide (CID 86965265) is N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide is Cc1ccc(F)c(N2CCCC(NC(=O)CCCNC(=O)c3ccsc3)C2)c1.
What is the InChIKey of N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is OKUKDISACHIEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-15-6-7-18(22)19(12-15)25-10-3-4-17(13-25)24-20(26)5-2-9-23-21(27)16-8-11-28-14-16/h6-8,11-12,14,17H,2-5,9-10,13H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 86965265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).