5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

C21H22FN3OS — CID 39964707

IUPAC5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C21H22FN3OS/c1-14-11-17(25-9-7-24(2)8-10-25)4-5-18(14)23-21(26)20-13-15-12-16(22)3-6-19(15)27-20/h3-6,11-13H,7-10H2,1-2H3,(H,23,26)
InChIKeyYYTBPHAIANCVFK-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.35
Rot. Bonds3

About 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 39964707) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID39964707
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C21H22FN3OS/c1-14-11-17(25-9-7-24(2)8-10-25)4-5-18(14)23-21(26)20-13-15-12-16(22)3-6-19(15)27-20/h3-6,11-13H,7-10H2,1-2H3,(H,23,26)
InChIKeyYYTBPHAIANCVFK-UHFFFAOYSA-N
XLogP4.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 36558379
5-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophene-2-carboxamide
CID 26126209
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
4-(4-fluorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxobutanamide
CID 18158983
2-(4-fluorophenoxy)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18082370
2-methyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]furan-3-carboxamide
CID 18127981
2,5-dichloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559242
4-methyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 39966448
(3R)-3-hydroxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 111102213
2-(2-fluorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 8025203
4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 18127990
[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169357403

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 39964707) is 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YYTBPHAIANCVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-14-11-17(25-9-7-24(2)8-10-25)4-5-18(14)23-21(26)20-13-15-12-16(22)3-6-19(15)27-20/h3-6,11-13H,7-10H2,1-2H3,(H,23,26).
What are the key properties of 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 39964707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).