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

C30H33FN4OS — CID 4261699

IUPAC3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide
SMILESCCCCN(CCC(=O)NC(Cc1ccccc1)c1ccccc1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C30H33FN4OS/c1-2-3-19-35(30-33-28(34-37-30)22-24-14-16-26(31)17-15-24)20-18-29(36)32-27(25-12-8-5-9-13-25)21-23-10-6-4-7-11-23/h4-17,27H,2-3,18-22H2,1H3,(H,32,36)
InChIKeyIBGSMBZWDAAJRG-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.36
Rot. Bonds13

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

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide (PubChem CID 4261699) has the molecular formula C30H33FN4OS and a molecular weight of 516.69 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide.

Molecular Properties

Compound Name3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide
PubChem CID4261699
Molecular FormulaC30H33FN4OS
Molecular Weight516.69 g/mol
Exact Mass516.24
IUPAC Name3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide
SMILESCCCCN(CCC(=O)NC(Cc1ccccc1)c1ccccc1)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C30H33FN4OS/c1-2-3-19-35(30-33-28(34-37-30)22-24-14-16-26(31)17-15-24)20-18-29(36)32-27(25-12-8-5-9-13-25)21-23-10-6-4-7-11-23/h4-17,27H,2-3,18-22H2,1H3,(H,32,36)
InChIKeyIBGSMBZWDAAJRG-UHFFFAOYSA-N
XLogP6.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 3499570
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
N-benzhydryl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 3991597
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1-phenylethyl)propanamide
CID 3999439

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide?
The IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide (CID 4261699) is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide.
What is the SMILES notation for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide?
The canonical SMILES for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide is CCCCN(CCC(=O)NC(Cc1ccccc1)c1ccccc1)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide?
The InChIKey is IBGSMBZWDAAJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4OS/c1-2-3-19-35(30-33-28(34-37-30)22-24-14-16-26(31)17-15-24)20-18-29(36)32-27(25-12-8-5-9-13-25)21-23-10-6-4-7-11-23/h4-17,27H,2-3,18-22H2,1H3,(H,32,36).
What are the key properties of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide?
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide has a molecular weight of 516.69 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(1,2-diphenylethyl)propanamide is sourced from PubChem (CID 4261699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).