3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide

C18H25FN4O2S — CID 3500678

IUPAC3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCN(c1nc(Cc2ccc(F)cc2)ns1)C(C)C
InChIInChI=1S/C18H25FN4O2S/c1-13(2)23(10-8-17(24)20-9-11-25-3)18-21-16(22-26-18)12-14-4-6-15(19)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,20,24)
InChIKeyJOQUJIUXPVHSIP-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.64
Rot. Bonds10

About 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide (PubChem CID 3500678) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide
PubChem CID3500678
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCN(c1nc(Cc2ccc(F)cc2)ns1)C(C)C
InChIInChI=1S/C18H25FN4O2S/c1-13(2)23(10-8-17(24)20-9-11-25-3)18-21-16(22-26-18)12-14-4-6-15(19)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,20,24)
InChIKeyJOQUJIUXPVHSIP-UHFFFAOYSA-N
XLogP2.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide (CID 3500678) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCN(c1nc(Cc2ccc(F)cc2)ns1)C(C)C.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide?
The InChIKey is JOQUJIUXPVHSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-13(2)23(10-8-17(24)20-9-11-25-3)18-21-16(22-26-18)12-14-4-6-15(19)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,20,24).
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide?
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide has a molecular weight of 380.49 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 3500678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).