[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C22H23F3N6O3S — CID 87882776

IUPAC[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cn2)C1=O
InChIInChI=1S/C22H23F3N6O3S/c1-13(2)18-19(32)31(20(35)28-18)17-6-4-15(12-27-17)34-21(33)30-9-7-29(8-10-30)16-5-3-14(11-26-16)22(23,24)25/h3-6,11-13,18H,7-10H2,1-2H3,(H,28,35)
InChIKeyKGRNUKXZYRBFNA-UHFFFAOYSA-N
MW508.53 g/mol
LogP3.06
Rot. Bonds4

About [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 87882776) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID87882776
Molecular FormulaC22H23F3N6O3S
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC Name[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cn2)C1=O
InChIInChI=1S/C22H23F3N6O3S/c1-13(2)18-19(32)31(20(35)28-18)17-6-4-15(12-27-17)34-21(33)30-9-7-29(8-10-30)16-5-3-14(11-26-16)22(23,24)25/h3-6,11-13,18H,7-10H2,1-2H3,(H,28,35)
InChIKeyKGRNUKXZYRBFNA-UHFFFAOYSA-N
XLogP3.06
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 87882776) is [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cn2)C1=O.
What is the InChIKey of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KGRNUKXZYRBFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c1-13(2)18-19(32)31(20(35)28-18)17-6-4-15(12-27-17)34-21(33)30-9-7-29(8-10-30)16-5-3-14(11-26-16)22(23,24)25/h3-6,11-13,18H,7-10H2,1-2H3,(H,28,35).
What are the key properties of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 508.53 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 87882776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).