4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide

C27H31F3N8S2 — CID 54115868

IUPAC4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(-c2csc(NC(=S)N3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)n2)c1
InChIInChI=1S/C27H31F3N8S2/c28-27(29,30)20-7-5-6-19(16-20)21-18-40-25(31-21)34-26(39)38-14-12-36(13-15-38)23-17-22(35-8-1-2-9-35)32-24(33-23)37-10-3-4-11-37/h5-7,16-18H,1-4,8-15H2,(H,31,34,39)
InChIKeyNKHRHOPMZCAMJK-UHFFFAOYSA-N
MW588.73 g/mol
LogP5.34
Rot. Bonds5

About 4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide

4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 54115868) has the molecular formula C27H31F3N8S2 and a molecular weight of 588.73 g/mol. Its IUPAC name is 4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID54115868
Molecular FormulaC27H31F3N8S2
Molecular Weight588.73 g/mol
Exact Mass588.21
IUPAC Name4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(-c2csc(NC(=S)N3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)n2)c1
InChIInChI=1S/C27H31F3N8S2/c28-27(29,30)20-7-5-6-19(16-20)21-18-40-25(31-21)34-26(39)38-14-12-36(13-15-38)23-17-22(35-8-1-2-9-35)32-24(33-23)37-10-3-4-11-37/h5-7,16-18H,1-4,8-15H2,(H,31,34,39)
InChIKeyNKHRHOPMZCAMJK-UHFFFAOYSA-N
XLogP5.34
TPSA63.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 54115868) is 4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(-c2csc(NC(=S)N3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)n2)c1.
What is the InChIKey of 4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is NKHRHOPMZCAMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8S2/c28-27(29,30)20-7-5-6-19(16-20)21-18-40-25(31-21)34-26(39)38-14-12-36(13-15-38)23-17-22(35-8-1-2-9-35)32-24(33-23)37-10-3-4-11-37/h5-7,16-18H,1-4,8-15H2,(H,31,34,39).
What are the key properties of 4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 588.73 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 54115868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).