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

C22H32FN5O2S — CID 3406710

IUPAC3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCC(C)N(CCC(=O)NCCCN1CCOCC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C22H32FN5O2S/c1-17(2)28(11-8-21(29)24-9-3-10-27-12-14-30-15-13-27)22-25-20(26-31-22)16-18-4-6-19(23)7-5-18/h4-7,17H,3,8-16H2,1-2H3,(H,24,29)
InChIKeyRQHLKIRICIDNRE-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.71
Rot. Bonds11

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

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 3406710) has the molecular formula C22H32FN5O2S and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID3406710
Molecular FormulaC22H32FN5O2S
Molecular Weight449.60 g/mol
Exact Mass449.23
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCC(C)N(CCC(=O)NCCCN1CCOCC1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C22H32FN5O2S/c1-17(2)28(11-8-21(29)24-9-3-10-27-12-14-30-15-13-27)22-25-20(26-31-22)16-18-4-6-19(23)7-5-18/h4-7,17H,3,8-16H2,1-2H3,(H,24,29)
InChIKeyRQHLKIRICIDNRE-UHFFFAOYSA-N
XLogP2.71
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide (CID 3406710) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide is CC(C)N(CCC(=O)NCCCN1CCOCC1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is RQHLKIRICIDNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O2S/c1-17(2)28(11-8-21(29)24-9-3-10-27-12-14-30-15-13-27)22-25-20(26-31-22)16-18-4-6-19(23)7-5-18/h4-7,17H,3,8-16H2,1-2H3,(H,24,29).
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide?
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 449.60 g/mol, XLogP of 2.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 3406710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).