2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole

C25H31F2N5OS — CID 121304342

IUPAC2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCCc1cnc(N2CCC(CCCOc3cc(F)c(-c4nnc(C(C)C)s4)c(F)c3)CC2)nc1
InChIInChI=1S/C25H31F2N5OS/c1-4-17-14-28-25(29-15-17)32-9-7-18(8-10-32)6-5-11-33-19-12-20(26)22(21(27)13-19)24-31-30-23(34-24)16(2)3/h12-16,18H,4-11H2,1-3H3
InChIKeyBGCIHCHYSVLCJR-UHFFFAOYSA-N
MW487.62 g/mol
LogP6.03
Rot. Bonds9

About 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole

2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 121304342) has the molecular formula C25H31F2N5OS and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID121304342
Molecular FormulaC25H31F2N5OS
Molecular Weight487.62 g/mol
Exact Mass487.22
IUPAC Name2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCCc1cnc(N2CCC(CCCOc3cc(F)c(-c4nnc(C(C)C)s4)c(F)c3)CC2)nc1
InChIInChI=1S/C25H31F2N5OS/c1-4-17-14-28-25(29-15-17)32-9-7-18(8-10-32)6-5-11-33-19-12-20(26)22(21(27)13-19)24-31-30-23(34-24)16(2)3/h12-16,18H,4-11H2,1-3H3
InChIKeyBGCIHCHYSVLCJR-UHFFFAOYSA-N
XLogP6.03
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole (CID 121304342) is 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole is CCc1cnc(N2CCC(CCCOc3cc(F)c(-c4nnc(C(C)C)s4)c(F)c3)CC2)nc1.
What is the InChIKey of 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is BGCIHCHYSVLCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5OS/c1-4-17-14-28-25(29-15-17)32-9-7-18(8-10-32)6-5-11-33-19-12-20(26)22(21(27)13-19)24-31-30-23(34-24)16(2)3/h12-16,18H,4-11H2,1-3H3.
What are the key properties of 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 487.62 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 121304342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).