[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C23H31F2N5O3S — CID 89345654

IUPAC[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESC=C(N)/C=C(\C=C/N)CN1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C23H31F2N5O3S/c1-17(27)14-18(4-7-26)16-28-8-5-19(6-9-28)23(31)29-10-12-30(13-11-29)34(32,33)22-3-2-20(24)15-21(22)25/h2-4,7,14-15,19H,1,5-6,8-13,16,26-27H2/b7-4-,18-14+
InChIKeyYOIFMTNEZFZLQF-VNUURWSQSA-N
MW495.60 g/mol
LogP1.38
Rot. Bonds7

About [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 89345654) has the molecular formula C23H31F2N5O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID89345654
Molecular FormulaC23H31F2N5O3S
Molecular Weight495.60 g/mol
Exact Mass495.21
IUPAC Name[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESC=C(N)/C=C(\C=C/N)CN1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C23H31F2N5O3S/c1-17(27)14-18(4-7-26)16-28-8-5-19(6-9-28)23(31)29-10-12-30(13-11-29)34(32,33)22-3-2-20(24)15-21(22)25/h2-4,7,14-15,19H,1,5-6,8-13,16,26-27H2/b7-4-,18-14+
InChIKeyYOIFMTNEZFZLQF-VNUURWSQSA-N
XLogP1.38
TPSA112.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone 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

3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 89345449
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane
CID 143382679
2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55388020
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 167882186
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330
1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one
CID 152976208
cyclohexyl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370793
1-(2,4-difluorophenyl)sulfonyl-N'-hydroxypiperidine-4-carboximidamide
CID 77038290
2-cyclopentyl-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9302375
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 142820997
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8771395

Frequently Asked Questions

What is the IUPAC name of [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 89345654) is [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is C=C(N)/C=C(\C=C/N)CN1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)CC1.
What is the InChIKey of [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YOIFMTNEZFZLQF-VNUURWSQSA-N. The full InChI is InChI=1S/C23H31F2N5O3S/c1-17(27)14-18(4-7-26)16-28-8-5-19(6-9-28)23(31)29-10-12-30(13-11-29)34(32,33)22-3-2-20(24)15-21(22)25/h2-4,7,14-15,19H,1,5-6,8-13,16,26-27H2/b7-4-,18-14+.
What are the key properties of [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 495.60 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 89345654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).