O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate

C23H25F2N7O2S — CID 91496221

IUPACO-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1cc(F)c(N2CCN(C(=O)Cc3cccc(N)c3)CC2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C23H25F2N7O2S/c1-34-23(35)28-21(19-13-27-30-29-19)15-11-17(24)22(18(25)12-15)32-7-5-31(6-8-32)20(33)10-14-3-2-4-16(26)9-14/h2-4,9,11-13,21H,5-8,10,26H2,1H3,(H,28,35)(H,27,29,30)
InChIKeyYPJIALRILAFYIC-UHFFFAOYSA-N
MW501.56 g/mol
LogP2.17
Rot. Bonds6

About O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate

O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate (PubChem CID 91496221) has the molecular formula C23H25F2N7O2S and a molecular weight of 501.56 g/mol. Its IUPAC name is O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
PubChem CID91496221
Molecular FormulaC23H25F2N7O2S
Molecular Weight501.56 g/mol
Exact Mass501.18
IUPAC NameO-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1cc(F)c(N2CCN(C(=O)Cc3cccc(N)c3)CC2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C23H25F2N7O2S/c1-34-23(35)28-21(19-13-27-30-29-19)15-11-17(24)22(18(25)12-15)32-7-5-31(6-8-32)20(33)10-14-3-2-4-16(26)9-14/h2-4,9,11-13,21H,5-8,10,26H2,1H3,(H,28,35)(H,27,29,30)
InChIKeyYPJIALRILAFYIC-UHFFFAOYSA-N
XLogP2.17
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate 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

O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
CID 90984982
O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
CID 143096362
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113081269
2-(3-aminophenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 62499161
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62499024
2-(3-aminophenyl)-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63972458
2-(3-fluorophenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372637
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
2-(3-aminophenyl)-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 62499348
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618
2-(3-aminophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 28689676
2-(3-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 65350257

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The IUPAC name of O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate (CID 91496221) is O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate is COC(=S)NC(c1cc(F)c(N2CCN(C(=O)Cc3cccc(N)c3)CC2)c(F)c1)c1cn[nH]n1.
What is the InChIKey of O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The InChIKey is YPJIALRILAFYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2S/c1-34-23(35)28-21(19-13-27-30-29-19)15-11-17(24)22(18(25)12-15)32-7-5-31(6-8-32)20(33)10-14-3-2-4-16(26)9-14/h2-4,9,11-13,21H,5-8,10,26H2,1H3,(H,28,35)(H,27,29,30).
What are the key properties of O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate has a molecular weight of 501.56 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate is sourced from PubChem (CID 91496221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).