3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol

C15H18N4O3S — CID 58285508

IUPAC3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol
SMILESCOc1ccc(-c2cnc3sc(NCCCO)nn23)cc1OC
InChIInChI=1S/C15H18N4O3S/c1-21-12-5-4-10(8-13(12)22-2)11-9-17-15-19(11)18-14(23-15)16-6-3-7-20/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,16,18)
InChIKeySGHMDNFNVXSRLW-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.27
Rot. Bonds7

About 3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol

3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol (PubChem CID 58285508) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol
PubChem CID58285508
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol
SMILESCOc1ccc(-c2cnc3sc(NCCCO)nn23)cc1OC
InChIInChI=1S/C15H18N4O3S/c1-21-12-5-4-10(8-13(12)22-2)11-9-17-15-19(11)18-14(23-15)16-6-3-7-20/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,16,18)
InChIKeySGHMDNFNVXSRLW-UHFFFAOYSA-N
XLogP2.27
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol (CID 58285508) is 3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol is COc1ccc(-c2cnc3sc(NCCCO)nn23)cc1OC.
What is the InChIKey of 3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol?
The InChIKey is SGHMDNFNVXSRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-21-12-5-4-10(8-13(12)22-2)11-9-17-15-19(11)18-14(23-15)16-6-3-7-20/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,16,18).
What are the key properties of 3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol?
3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol has a molecular weight of 334.40 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]propan-1-ol is sourced from PubChem (CID 58285508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).