1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one

C18H24N4OS — CID 58430700

IUPAC1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one
SMILESCCN1CCN(c2nnc(CC(=O)CCc3ccccc3)s2)CC1
InChIInChI=1S/C18H24N4OS/c1-2-21-10-12-22(13-11-21)18-20-19-17(24-18)14-16(23)9-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeySZKIGYXGXIJMEH-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.42
Rot. Bonds7

About 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one

1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one (PubChem CID 58430700) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one
PubChem CID58430700
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one
SMILESCCN1CCN(c2nnc(CC(=O)CCc3ccccc3)s2)CC1
InChIInChI=1S/C18H24N4OS/c1-2-21-10-12-22(13-11-21)18-20-19-17(24-18)14-16(23)9-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeySZKIGYXGXIJMEH-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one?
The IUPAC name of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one (CID 58430700) is 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one.
What is the SMILES notation for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one?
The canonical SMILES for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one is CCN1CCN(c2nnc(CC(=O)CCc3ccccc3)s2)CC1.
What is the InChIKey of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one?
The InChIKey is SZKIGYXGXIJMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-2-21-10-12-22(13-11-21)18-20-19-17(24-18)14-16(23)9-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3.
What are the key properties of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one?
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one has a molecular weight of 344.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-4-phenylbutan-2-one is sourced from PubChem (CID 58430700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).