2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole

C15H25N5OS — CID 95316623

IUPAC2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCOCCN1CCN(c2nn3cc(C)nc3s2)C[C@@H]1CC
InChIInChI=1S/C15H25N5OS/c1-4-13-11-19(7-6-18(13)8-9-21-5-2)15-17-20-10-12(3)16-14(20)22-15/h10,13H,4-9,11H2,1-3H3/t13-/m0/s1
InChIKeyJPURLTBTRBXNBH-ZDUSSCGKSA-N
MW323.47 g/mol
LogP2.04
Rot. Bonds6

About 2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole

2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 95316623) has the molecular formula C15H25N5OS and a molecular weight of 323.47 g/mol. Its IUPAC name is 2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID95316623
Molecular FormulaC15H25N5OS
Molecular Weight323.47 g/mol
Exact Mass323.18
IUPAC Name2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCOCCN1CCN(c2nn3cc(C)nc3s2)C[C@@H]1CC
InChIInChI=1S/C15H25N5OS/c1-4-13-11-19(7-6-18(13)8-9-21-5-2)15-17-20-10-12(3)16-14(20)22-15/h10,13H,4-9,11H2,1-3H3/t13-/m0/s1
InChIKeyJPURLTBTRBXNBH-ZDUSSCGKSA-N
XLogP2.04
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 52.04
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-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole (CID 95316623) is 2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole is CCOCCN1CCN(c2nn3cc(C)nc3s2)C[C@@H]1CC.
What is the InChIKey of 2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is JPURLTBTRBXNBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N5OS/c1-4-13-11-19(7-6-18(13)8-9-21-5-2)15-17-20-10-12(3)16-14(20)22-15/h10,13H,4-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 323.47 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 95316623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).