N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

C25H29FN4OS — CID 91302447

IUPACN-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC3CC)cc2)s1
InChIInChI=1S/C25H29FN4OS/c1-3-5-15-30(24(31)21-8-6-7-9-22(21)26)25-28-27-23(32-25)19-12-10-18(11-13-19)17-29-16-14-20(29)4-2/h6-13,20H,3-5,14-17H2,1-2H3
InChIKeyWQOFMHWQGVSQCS-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.78
Rot. Bonds9

About N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (PubChem CID 91302447) has the molecular formula C25H29FN4OS and a molecular weight of 452.60 g/mol. Its IUPAC name is N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
PubChem CID91302447
Molecular FormulaC25H29FN4OS
Molecular Weight452.60 g/mol
Exact Mass452.20
IUPAC NameN-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC3CC)cc2)s1
InChIInChI=1S/C25H29FN4OS/c1-3-5-15-30(24(31)21-8-6-7-9-22(21)26)25-28-27-23(32-25)19-12-10-18(11-13-19)17-29-16-14-20(29)4-2/h6-13,20H,3-5,14-17H2,1-2H3
InChIKeyWQOFMHWQGVSQCS-UHFFFAOYSA-N
XLogP5.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The IUPAC name of N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (CID 91302447) is N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC3CC)cc2)s1.
What is the InChIKey of N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The InChIKey is WQOFMHWQGVSQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4OS/c1-3-5-15-30(24(31)21-8-6-7-9-22(21)26)25-28-27-23(32-25)19-12-10-18(11-13-19)17-29-16-14-20(29)4-2/h6-13,20H,3-5,14-17H2,1-2H3.
What are the key properties of N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide has a molecular weight of 452.60 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-[4-[(2-ethylazetidin-1-yl)methyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 91302447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).