4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H23F3N8O2S — CID 59013787

IUPAC4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCc1cc(NC(=O)N2CCN(c3nsnc3OCc3ccnc(N)n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N8O2S/c1-2-13-9-14(21(22,23)24)11-16(10-13)28-20(33)32-7-5-31(6-8-32)17-18(30-35-29-17)34-12-15-3-4-26-19(25)27-15/h3-4,9-11H,2,5-8,12H2,1H3,(H,28,33)(H2,25,26,27)
InChIKeyNTUCVKOWCOPWOL-UHFFFAOYSA-N
MW508.53 g/mol
LogP3.42
Rot. Bonds6

About 4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 59013787) has the molecular formula C21H23F3N8O2S and a molecular weight of 508.53 g/mol. Its IUPAC name is 4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID59013787
Molecular FormulaC21H23F3N8O2S
Molecular Weight508.53 g/mol
Exact Mass508.16
IUPAC Name4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCc1cc(NC(=O)N2CCN(c3nsnc3OCc3ccnc(N)n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N8O2S/c1-2-13-9-14(21(22,23)24)11-16(10-13)28-20(33)32-7-5-31(6-8-32)17-18(30-35-29-17)34-12-15-3-4-26-19(25)27-15/h3-4,9-11H,2,5-8,12H2,1H3,(H,28,33)(H2,25,26,27)
InChIKeyNTUCVKOWCOPWOL-UHFFFAOYSA-N
XLogP3.42
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 59013787) is 4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCc1cc(NC(=O)N2CCN(c3nsnc3OCc3ccnc(N)n3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is NTUCVKOWCOPWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N8O2S/c1-2-13-9-14(21(22,23)24)11-16(10-13)28-20(33)32-7-5-31(6-8-32)17-18(30-35-29-17)34-12-15-3-4-26-19(25)27-15/h3-4,9-11H,2,5-8,12H2,1H3,(H,28,33)(H2,25,26,27).
What are the key properties of 4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 59013787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).