4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C17H21F3N5S2+ — CID 78225239

IUPAC4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1
InChIInChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3/p+1
InChIKeySFDROHXKTATJBI-UHFFFAOYSA-O
MW416.52 g/mol
LogP3.10
Rot. Bonds2

About 4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 78225239) has the molecular formula C17H21F3N5S2+ and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID78225239
Molecular FormulaC17H21F3N5S2+
Molecular Weight416.52 g/mol
Exact Mass416.12
IUPAC Name4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1
InChIInChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3/p+1
InChIKeySFDROHXKTATJBI-UHFFFAOYSA-O
XLogP3.10
TPSA44.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 78225239) is 4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1.
What is the InChIKey of 4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is SFDROHXKTATJBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3/p+1.
What are the key properties of 4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 416.52 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5,5-dimethyl-1,3-thiazolidin-2-ylidene)piperazin-4-ium-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 78225239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).