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

C22H25FN4OS — CID 5034554

IUPAC3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCN(c2nc(Cc3ccc(F)cc3)ns2)C(C)C)cc1
InChIInChI=1S/C22H25FN4OS/c1-15(2)27(13-12-21(28)24-19-10-4-16(3)5-11-19)22-25-20(26-29-22)14-17-6-8-18(23)9-7-17/h4-11,15H,12-14H2,1-3H3,(H,24,28)
InChIKeyFMDUOMPPWMDJPS-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.82
Rot. Bonds8

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

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide (PubChem CID 5034554) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide
PubChem CID5034554
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCN(c2nc(Cc3ccc(F)cc3)ns2)C(C)C)cc1
InChIInChI=1S/C22H25FN4OS/c1-15(2)27(13-12-21(28)24-19-10-4-16(3)5-11-19)22-25-20(26-29-22)14-17-6-8-18(23)9-7-17/h4-11,15H,12-14H2,1-3H3,(H,24,28)
InChIKeyFMDUOMPPWMDJPS-UHFFFAOYSA-N
XLogP4.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3523698
N-(4-fluorophenyl)-3-[furan-2-ylmethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 4012714
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3406712
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide
CID 3936526
N-(3,4-dimethylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
CID 42778337
N-(1,2-diphenylethyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3970158
3-[butan-2-yl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-butylpropanamide
CID 3639636
3-[butan-2-yl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide
CID 3917975
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3323400
3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-pentylpropanamide
CID 3910416
2-[3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoylamino]ethyl-dimethylazanium
CID 7362368
3-[[(2S)-butan-2-yl]-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(furan-2-ylmethyl)propanamide
CID 7236814

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide (CID 5034554) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCN(c2nc(Cc3ccc(F)cc3)ns2)C(C)C)cc1.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide?
The InChIKey is FMDUOMPPWMDJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-15(2)27(13-12-21(28)24-19-10-4-16(3)5-11-19)22-25-20(26-29-22)14-17-6-8-18(23)9-7-17/h4-11,15H,12-14H2,1-3H3,(H,24,28).
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide?
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(4-methylphenyl)propanamide has a molecular weight of 412.53 g/mol, XLogP of 4.82, 8 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-(4-methylphenyl)propanamide is sourced from PubChem (CID 5034554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).