[N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate

C25H29F3N6O3S — CID 162566814

IUPAC[N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate
SMILES[H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)C(CC)N2CCN(C)CC2)c1)S/C(=N/[H])c1ccccc1
InChIInChI=1S/C25H29F3N6O3S/c1-3-19(34-13-11-33(2)12-14-34)23(36)31-18-15-17(9-10-20(18)37-25(26,27)28)22(35)32-24(30)38-21(29)16-7-5-4-6-8-16/h4-10,15,19,29H,3,11-14H2,1-2H3,(H,31,36)(H2,30,32,35)/b29-21+
InChIKeyMGNOBFNESNTCHF-XHLNEMQHSA-N
MW550.61 g/mol
LogP3.97
Rot. Bonds7

About [N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate

[N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate (PubChem CID 162566814) has the molecular formula C25H29F3N6O3S and a molecular weight of 550.61 g/mol. Its IUPAC name is [N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate.

Molecular Properties

Compound Name[N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate
PubChem CID162566814
Molecular FormulaC25H29F3N6O3S
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC Name[N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate
SMILES[H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)C(CC)N2CCN(C)CC2)c1)S/C(=N/[H])c1ccccc1
InChIInChI=1S/C25H29F3N6O3S/c1-3-19(34-13-11-33(2)12-14-34)23(36)31-18-15-17(9-10-20(18)37-25(26,27)28)22(35)32-24(30)38-21(29)16-7-5-4-6-8-16/h4-10,15,19,29H,3,11-14H2,1-2H3,(H,31,36)(H2,30,32,35)/b29-21+
InChIKeyMGNOBFNESNTCHF-XHLNEMQHSA-N
XLogP3.97
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate?
The IUPAC name of [N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate (CID 162566814) is [N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate.
What is the SMILES notation for [N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate?
The canonical SMILES for [N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate is [H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)C(CC)N2CCN(C)CC2)c1)S/C(=N/[H])c1ccccc1.
What is the InChIKey of [N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate?
The InChIKey is MGNOBFNESNTCHF-XHLNEMQHSA-N. The full InChI is InChI=1S/C25H29F3N6O3S/c1-3-19(34-13-11-33(2)12-14-34)23(36)31-18-15-17(9-10-20(18)37-25(26,27)28)22(35)32-24(30)38-21(29)16-7-5-4-6-8-16/h4-10,15,19,29H,3,11-14H2,1-2H3,(H,31,36)(H2,30,32,35)/b29-21+.
What are the key properties of [N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate?
[N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate has a molecular weight of 550.61 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[3-[[(2R)-2-(4-methylpiperazin-1-yl)butanoyl]amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] benzenecarboximidothioate is sourced from PubChem (CID 162566814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).