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

C20H29FN4OS — CID 3406711

IUPAC3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCN(c1nc(Cc2ccc(F)cc2)ns1)C(C)C
InChIInChI=1S/C20H29FN4OS/c1-14(2)9-11-22-19(26)10-12-25(15(3)4)20-23-18(24-27-20)13-16-5-7-17(21)8-6-16/h5-8,14-15H,9-13H2,1-4H3,(H,22,26)
InChIKeyXVTKWSCTDGMDMK-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.04
Rot. Bonds10

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

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide (PubChem CID 3406711) has the molecular formula C20H29FN4OS and a molecular weight of 392.54 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide
PubChem CID3406711
Molecular FormulaC20H29FN4OS
Molecular Weight392.54 g/mol
Exact Mass392.20
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCN(c1nc(Cc2ccc(F)cc2)ns1)C(C)C
InChIInChI=1S/C20H29FN4OS/c1-14(2)9-11-22-19(26)10-12-25(15(3)4)20-23-18(24-27-20)13-16-5-7-17(21)8-6-16/h5-8,14-15H,9-13H2,1-4H3,(H,22,26)
InChIKeyXVTKWSCTDGMDMK-UHFFFAOYSA-N
XLogP4.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylbutyl)propanamide?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide (CID 3406711) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide is CC(C)CCNC(=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-(3-methylbutyl)propanamide?
The InChIKey is XVTKWSCTDGMDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4OS/c1-14(2)9-11-22-19(26)10-12-25(15(3)4)20-23-18(24-27-20)13-16-5-7-17(21)8-6-16/h5-8,14-15H,9-13H2,1-4H3,(H,22,26).
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide?
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide has a molecular weight of 392.54 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylbutyl)propanamide is sourced from PubChem (CID 3406711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).