(Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide

C28H31ClF3N5O3S — CID 88874431

IUPAC(Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide
SMILESC/N=C/c1cc(/C=C(\S)C(=O)N(C=O)CCN2CCN(C(C)=O)CC2)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C28H31ClF3N5O3S/c1-19(39)36-10-7-35(8-11-36)9-12-37(18-38)27(40)26(41)14-20-3-6-25(22(13-20)16-33-2)34-17-21-4-5-23(29)15-24(21)28(30,31)32/h3-6,13-16,18,34,41H,7-12,17H2,1-2H3/b26-14-,33-16+
InChIKeyJACLWXNPLGMAGJ-HPPOTICESA-N
MW610.10 g/mol
LogP4.44
Rot. Bonds10

About (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide

(Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide (PubChem CID 88874431) has the molecular formula C28H31ClF3N5O3S and a molecular weight of 610.10 g/mol. Its IUPAC name is (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide
PubChem CID88874431
Molecular FormulaC28H31ClF3N5O3S
Molecular Weight610.10 g/mol
Exact Mass609.18
IUPAC Name(Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide
SMILESC/N=C/c1cc(/C=C(\S)C(=O)N(C=O)CCN2CCN(C(C)=O)CC2)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C28H31ClF3N5O3S/c1-19(39)36-10-7-35(8-11-36)9-12-37(18-38)27(40)26(41)14-20-3-6-25(22(13-20)16-33-2)34-17-21-4-5-23(29)15-24(21)28(30,31)32/h3-6,13-16,18,34,41H,7-12,17H2,1-2H3/b26-14-,33-16+
InChIKeyJACLWXNPLGMAGJ-HPPOTICESA-N
XLogP4.44
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.10
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide 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

S-[(Z)-3-[(2-amino-2-oxoethyl)-methylamino]-1-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]-3-oxoprop-1-en-2-yl] methanethioate
CID 153337610
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105019
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944475
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 109017439
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 29045449
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dichlorophenyl)methyl]-3-ethylguanidine
CID 111198108
1-[3-[4-chloro-2-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
CID 170862929
ethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-5-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzenecarboximidate
CID 123906853
1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 20779410
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109
2-(4-benzoylpiperazin-1-yl)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 31375697
1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 142430037

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide?
The IUPAC name of (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide (CID 88874431) is (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide.
What is the SMILES notation for (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide?
The canonical SMILES for (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide is C/N=C/c1cc(/C=C(\S)C(=O)N(C=O)CCN2CCN(C(C)=O)CC2)ccc1NCc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide?
The InChIKey is JACLWXNPLGMAGJ-HPPOTICESA-N. The full InChI is InChI=1S/C28H31ClF3N5O3S/c1-19(39)36-10-7-35(8-11-36)9-12-37(18-38)27(40)26(41)14-20-3-6-25(22(13-20)16-33-2)34-17-21-4-5-23(29)15-24(21)28(30,31)32/h3-6,13-16,18,34,41H,7-12,17H2,1-2H3/b26-14-,33-16+.
What are the key properties of (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide?
(Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide has a molecular weight of 610.10 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-(methyliminomethyl)phenyl]-N-formyl-2-sulfanylprop-2-enamide is sourced from PubChem (CID 88874431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).