(3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one

C16H24N6OS — CID 164638405

IUPAC(3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCc1nccn1[C@@H](C)CC(=O)N1CCN(c2nnc(C)s2)CC1
InChIInChI=1S/C16H24N6OS/c1-4-14-17-5-6-22(14)12(2)11-15(23)20-7-9-21(10-8-20)16-19-18-13(3)24-16/h5-6,12H,4,7-11H2,1-3H3/t12-/m0/s1
InChIKeyWOADKFMMOXWJSQ-LBPRGKRZSA-N
MW348.48 g/mol
LogP1.91
Rot. Bonds5

About (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one

(3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 164638405) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID164638405
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name(3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCc1nccn1[C@@H](C)CC(=O)N1CCN(c2nnc(C)s2)CC1
InChIInChI=1S/C16H24N6OS/c1-4-14-17-5-6-22(14)12(2)11-15(23)20-7-9-21(10-8-20)16-19-18-13(3)24-16/h5-6,12H,4,7-11H2,1-3H3/t12-/m0/s1
InChIKeyWOADKFMMOXWJSQ-LBPRGKRZSA-N
XLogP1.91
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one (CID 164638405) is (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one is CCc1nccn1[C@@H](C)CC(=O)N1CCN(c2nnc(C)s2)CC1.
What is the InChIKey of (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is WOADKFMMOXWJSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-4-14-17-5-6-22(14)12(2)11-15(23)20-7-9-21(10-8-20)16-19-18-13(3)24-16/h5-6,12H,4,7-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
(3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 348.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-ethylimidazol-1-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 164638405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).