1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone

C16H20N4OS — CID 45376941

IUPAC1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
SMILESCCN1CCN(c2nnc(-c3ccc(C(C)=O)cc3)s2)CC1
InChIInChI=1S/C16H20N4OS/c1-3-19-8-10-20(11-9-19)16-18-17-15(22-16)14-6-4-13(5-7-14)12(2)21/h4-7H,3,8-11H2,1-2H3
InChIKeyBEZNWDRFYAFXAN-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.55
Rot. Bonds4

About 1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone

1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone (PubChem CID 45376941) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
PubChem CID45376941
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
SMILESCCN1CCN(c2nnc(-c3ccc(C(C)=O)cc3)s2)CC1
InChIInChI=1S/C16H20N4OS/c1-3-19-8-10-20(11-9-19)16-18-17-15(22-16)14-6-4-13(5-7-14)12(2)21/h4-7H,3,8-11H2,1-2H3
InChIKeyBEZNWDRFYAFXAN-UHFFFAOYSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone (CID 45376941) is 1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone is CCN1CCN(c2nnc(-c3ccc(C(C)=O)cc3)s2)CC1.
What is the InChIKey of 1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The InChIKey is BEZNWDRFYAFXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-3-19-8-10-20(11-9-19)16-18-17-15(22-16)14-6-4-13(5-7-14)12(2)21/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone has a molecular weight of 316.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone is sourced from PubChem (CID 45376941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).