3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide

C22H25FN4OS — CID 4297746

IUPAC3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide
SMILESCC(C)CN(CCC(=O)Nc1ccc(F)cc1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C22H25FN4OS/c1-16(2)15-27(13-12-21(28)24-19-10-8-18(23)9-11-19)22-25-20(26-29-22)14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,24,28)
InChIKeyOCBNOINLNAKPRD-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.76
Rot. Bonds9

About 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide

3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide (PubChem CID 4297746) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide
PubChem CID4297746
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide
SMILESCC(C)CN(CCC(=O)Nc1ccc(F)cc1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C22H25FN4OS/c1-16(2)15-27(13-12-21(28)24-19-10-8-18(23)9-11-19)22-25-20(26-29-22)14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,24,28)
InChIKeyOCBNOINLNAKPRD-UHFFFAOYSA-N
XLogP4.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Jnj-1661010
CID 2809273
N-(2-fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15979116
4-(3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl)-N-phenylpiperazine-1-carboxamide
CID 15979251
N-(3-fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15980694
N-(4-fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15980695
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1071739
N-(2-fluorophenyl)-N-methyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 54582257
N-(5-benzyl-1,2,4-thiadiazol-3-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxamide
CID 177639825
5-(Acetylamino)-2,3-diphenyl-1,2,4-thiadiazol-2-ium
CID 763948
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1005745
N-(2-fluorophenyl)-2-{[4-isobutyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1021609
2-[4-ethyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 1262863

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide (CID 4297746) is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide is CC(C)CN(CCC(=O)Nc1ccc(F)cc1)c1nc(Cc2ccccc2)ns1.
What is the InChIKey of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide?
The InChIKey is OCBNOINLNAKPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-16(2)15-27(13-12-21(28)24-19-10-8-18(23)9-11-19)22-25-20(26-29-22)14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,24,28).
What are the key properties of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide?
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide has a molecular weight of 412.53 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 4297746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).