N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide

C23H29FN4O2S — CID 60510437

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)CSCC(=O)Nc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C23H29FN4O2S/c1-2-27-11-13-28(14-12-27)15-18-3-7-20(8-4-18)25-22(29)16-31-17-23(30)26-21-9-5-19(24)6-10-21/h3-10H,2,11-17H2,1H3,(H,25,29)(H,26,30)
InChIKeyXVXKTTXHMNLNSR-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.27
Rot. Bonds9

About N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 60510437) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID60510437
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)CSCC(=O)Nc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C23H29FN4O2S/c1-2-27-11-13-28(14-12-27)15-18-3-7-20(8-4-18)25-22(29)16-31-17-23(30)26-21-9-5-19(24)6-10-21/h3-10H,2,11-17H2,1H3,(H,25,29)(H,26,30)
InChIKeyXVXKTTXHMNLNSR-UHFFFAOYSA-N
XLogP3.27
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide 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

1-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-N-(4-fluorophenyl)piperazine-1,4-dicarboxamide
CID 175260722
N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
N'-(4-fluorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]butanediamide
CID 108760674
ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-(2-methylphenyl)acetamide
CID 55664598
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195442
2-(2,5-difluorophenyl)sulfanyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 8871255
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107573
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 11530247
N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45019225

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide (CID 60510437) is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide is CCN1CCN(Cc2ccc(NC(=O)CSCC(=O)Nc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is XVXKTTXHMNLNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-2-27-11-13-28(14-12-27)15-18-3-7-20(8-4-18)25-22(29)16-31-17-23(30)26-21-9-5-19(24)6-10-21/h3-10H,2,11-17H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 444.58 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 60510437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).