N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide

C19H22FN3O2S — CID 55889409

IUPACN-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C19H22FN3O2S/c20-16-12-15(5-6-17(16)23-9-1-2-10-23)22-18(24)4-3-8-21-19(25)14-7-11-26-13-14/h5-7,11-13H,1-4,8-10H2,(H,21,25)(H,22,24)
InChIKeySDRAYURDJZHOBG-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.64
Rot. Bonds7

About N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide

N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 55889409) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide
PubChem CID55889409
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC NameN-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C19H22FN3O2S/c20-16-12-15(5-6-17(16)23-9-1-2-10-23)22-18(24)4-3-8-21-19(25)14-7-11-26-13-14/h5-7,11-13H,1-4,8-10H2,(H,21,25)(H,22,24)
InChIKeySDRAYURDJZHOBG-UHFFFAOYSA-N
XLogP3.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide
CID 38165800
N-[3-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 30495442
N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide
CID 75400886
N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 86965265
4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide
CID 55945815
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
N-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 26702247
N-[4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 167848019
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 30450778
N-[4-oxo-4-[3-(2-oxoazepan-1-yl)propylamino]butyl]thiophene-3-carboxamide
CID 99171268

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide (CID 55889409) is N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is SDRAYURDJZHOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c20-16-12-15(5-6-17(16)23-9-1-2-10-23)22-18(24)4-3-8-21-19(25)14-7-11-26-13-14/h5-7,11-13H,1-4,8-10H2,(H,21,25)(H,22,24).
What are the key properties of N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide?
N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 55889409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).