3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide

C24H29FN4OS — CID 3999439

IUPAC3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide
SMILESCCC(C)N(CCC(=O)NC(C)c1ccccc1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C24H29FN4OS/c1-4-17(2)29(15-14-23(30)26-18(3)20-8-6-5-7-9-20)24-27-22(28-31-24)16-19-10-12-21(25)13-11-19/h5-13,17-18H,4,14-16H2,1-3H3,(H,26,30)
InChIKeyMXHBOIFKDMVBQR-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.14
Rot. Bonds10

About 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide

3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide (PubChem CID 3999439) has the molecular formula C24H29FN4OS and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide
PubChem CID3999439
Molecular FormulaC24H29FN4OS
Molecular Weight440.59 g/mol
Exact Mass440.20
IUPAC Name3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide
SMILESCCC(C)N(CCC(=O)NC(C)c1ccccc1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C24H29FN4OS/c1-4-17(2)29(15-14-23(30)26-18(3)20-8-6-5-7-9-20)24-27-22(28-31-24)16-19-10-12-21(25)13-11-19/h5-13,17-18H,4,14-16H2,1-3H3,(H,26,30)
InChIKeyMXHBOIFKDMVBQR-UHFFFAOYSA-N
XLogP5.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-Methylpiperidin-4-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 48749990
N-[(4-fluorophenyl)methyl]-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetamide
CID 71983386
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3939912
N-(1-benzylpiperidin-4-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3290371
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3405022
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-methylbutyl)propanamide
CID 3406711
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3419811
N-(3,3-diphenylpropyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3428063
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3540257
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3891895
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
CID 3947463
N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 3991597

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide (CID 3999439) is 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide is CCC(C)N(CCC(=O)NC(C)c1ccccc1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide?
The InChIKey is MXHBOIFKDMVBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4OS/c1-4-17(2)29(15-14-23(30)26-18(3)20-8-6-5-7-9-20)24-27-22(28-31-24)16-19-10-12-21(25)13-11-19/h5-13,17-18H,4,14-16H2,1-3H3,(H,26,30).
What are the key properties of 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide?
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide has a molecular weight of 440.59 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 3999439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).